4-(cyclohexen-1-yl)-2-[2-[2-(4-fluorophenoxy)ethyl]phenoxy]butanoic acid;4-(cyclohexen-1-yl)-2-(2-phenylmethoxyphenoxy)butanoic acid;4-(cyclohexen-1-yl)-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoic acid;methane;2-[3-(quinolin-2-ylmethoxy)phenoxy]hex-5-enoic acid

C94H103F4NO16 — CID 158090454

IUPAC4-(cyclohexen-1-yl)-2-[2-[2-(4-fluorophenoxy)ethyl]phenoxy]butanoic acid;4-(cyclohexen-1-yl)-2-(2-phenylmethoxyphenoxy)butanoic acid;4-(cyclohexen-1-yl)-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoic acid;methane;2-[3-(quinolin-2-ylmethoxy)phenoxy]hex-5-enoic acid
SMILESC.C=CCCC(Oc1cccc(OCc2ccc3ccccc3n2)c1)C(=O)O.O=C(O)C(CCC1=CCCCC1)Oc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1.O=C(O)C(CCC1=CCCCC1)Oc1ccccc1CCOc1ccc(F)cc1.O=C(O)C(CCC1=CCCCC1)Oc1ccccc1OCc1ccccc1
InChIInChI=1S/C24H25F3O4.C24H27FO4.C23H26O4.C22H21NO4.CH4/c25-24(26,27)19-9-6-18(7-10-19)16-30-20-11-13-21(14-12-20)31-22(23(28)29)15-8-17-4-2-1-3-5-17;25-20-11-13-21(14-12-20)28-17-16-19-8-4-5-9-22(19)29-23(24(26)27)15-10-18-6-2-1-3-7-18;24-23(25)22(16-15-18-9-3-1-4-10-18)27-21-14-8-7-13-20(21)26-17-19-11-5-2-6-12-19;1-2-3-11-21(22(24)25)27-19-9-6-8-18(14-19)26-15-17-13-12-16-7-4-5-10-20(16)23-17;/h4,6-7,9-14,22H,1-3,5,8,15-16H2,(H,28,29);4-6,8-9,11-14,23H,1-3,7,10,15-17H2,(H,26,27);2,5-9,11-14,22H,1,3-4,10,15-17H2,(H,24,25);2,4-10,12-14,21H,1,3,11,15H2,(H,24,25);1H4
InChIKeyFOAPCUXKBIQTMK-UHFFFAOYSA-N
MW1578.84 g/mol
LogP22.58
Rot. Bonds37

About 4-(cyclohexen-1-yl)-2-[2-[2-(4-fluorophenoxy)ethyl]phenoxy]butanoic acid;4-(cyclohexen-1-yl)-2-(2-phenylmethoxyphenoxy)butanoic acid;4-(cyclohexen-1-yl)-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoic acid;methane;2-[3-(quinolin-2-ylmethoxy)phenoxy]hex-5-enoic acid

4-(cyclohexen-1-yl)-2-[2-[2-(4-fluorophenoxy)ethyl]phenoxy]butanoic acid;4-(cyclohexen-1-yl)-2-(2-phenylmethoxyphenoxy)butanoic acid;4-(cyclohexen-1-yl)-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoic acid;methane;2-[3-(quinolin-2-ylmethoxy)phenoxy]hex-5-enoic acid (PubChem CID 158090454) has the molecular formula C94H103F4NO16 and a molecular weight of 1578.84 g/mol. Its IUPAC name is 4-(cyclohexen-1-yl)-2-[2-[2-(4-fluorophenoxy)ethyl]phenoxy]butanoic acid;4-(cyclohexen-1-yl)-2-(2-phenylmethoxyphenoxy)butanoic acid;4-(cyclohexen-1-yl)-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoic acid;methane;2-[3-(quinolin-2-ylmethoxy)phenoxy]hex-5-enoic acid.

Molecular Properties

Compound Name4-(cyclohexen-1-yl)-2-[2-[2-(4-fluorophenoxy)ethyl]phenoxy]butanoic acid;4-(cyclohexen-1-yl)-2-(2-phenylmethoxyphenoxy)butanoic acid;4-(cyclohexen-1-yl)-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoic acid;methane;2-[3-(quinolin-2-ylmethoxy)phenoxy]hex-5-enoic acid
PubChem CID158090454
Molecular FormulaC94H103F4NO16
Molecular Weight1578.84 g/mol
Exact Mass1577.72
IUPAC Name4-(cyclohexen-1-yl)-2-[2-[2-(4-fluorophenoxy)ethyl]phenoxy]butanoic acid;4-(cyclohexen-1-yl)-2-(2-phenylmethoxyphenoxy)butanoic acid;4-(cyclohexen-1-yl)-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoic acid;methane;2-[3-(quinolin-2-ylmethoxy)phenoxy]hex-5-enoic acid
SMILESC.C=CCCC(Oc1cccc(OCc2ccc3ccccc3n2)c1)C(=O)O.O=C(O)C(CCC1=CCCCC1)Oc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1.O=C(O)C(CCC1=CCCCC1)Oc1ccccc1CCOc1ccc(F)cc1.O=C(O)C(CCC1=CCCCC1)Oc1ccccc1OCc1ccccc1
InChIInChI=1S/C24H25F3O4.C24H27FO4.C23H26O4.C22H21NO4.CH4/c25-24(26,27)19-9-6-18(7-10-19)16-30-20-11-13-21(14-12-20)31-22(23(28)29)15-8-17-4-2-1-3-5-17;25-20-11-13-21(14-12-20)28-17-16-19-8-4-5-9-22(19)29-23(24(26)27)15-10-18-6-2-1-3-7-18;24-23(25)22(16-15-18-9-3-1-4-10-18)27-21-14-8-7-13-20(21)26-17-19-11-5-2-6-12-19;1-2-3-11-21(22(24)25)27-19-9-6-8-18(14-19)26-15-17-13-12-16-7-4-5-10-20(16)23-17;/h4,6-7,9-14,22H,1-3,5,8,15-16H2,(H,28,29);4-6,8-9,11-14,23H,1-3,7,10,15-17H2,(H,26,27);2,5-9,11-14,22H,1,3-4,10,15-17H2,(H,24,25);2,4-10,12-14,21H,1,3,11,15H2,(H,24,25);1H4
InChIKeyFOAPCUXKBIQTMK-UHFFFAOYSA-N
XLogP22.58
TPSA235.93 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds37
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001578.84
LogP ≤ 522.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(cyclohexen-1-yl)-2-[2-[2-(4-fluorophenoxy)ethyl]phenoxy]butanoic acid;4-(cyclohexen-1-yl)-2-(2-phenylmethoxyphenoxy)butanoic acid;4-(cyclohexen-1-yl)-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoic acid;methane;2-[3-(quinolin-2-ylmethoxy)phenoxy]hex-5-enoic acid with MolForge

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Related Compounds

2-[2-[[4-[(8-Fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]pentanoic acid
CID 18727380
2-[2-[[3-[(6-Fluoroquinolin-2-yl)methoxy]phenyl]methoxy]-6-methylphenoxy]acetic acid
CID 21014246
2-[2-[[3-[(6,7-Difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid
CID 22241354
2-[2-[[3-[(6,8-Difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid
CID 22241531
2-[2-[[3-[(6-Fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetic acid
CID 22241602
2-[3-Fluoro-4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]-2-methoxyacetic acid
CID 57277262
3-[3-fluoro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[2-methoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
CID 87959326
2-[2-Ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid;4-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]butanoic acid
CID 87959549
2-[2-Methyl-4-[1-[6-[4-(trifluoromethyl)phenyl]pyridin-2-yl]butoxy]phenoxy]acetic acid;2-[4-[1-[6-[4-(trifluoromethyl)phenyl]pyridin-2-yl]pentoxy]phenyl]acetic acid
CID 158254003
2-[4-[(2,4-Dimethylphenyl)methoxy]-3-hydroxyphenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol;5-[2-(hydroxymethyl)-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(4-methylpent-3-enyl)phenol;2-[3-hydroxy-4-(naphthalen-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol;5-(4-hydroxyphenyl)-2-[3-hydroxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3,6-dimethoxyphenol;5-(4-hydroxyphenyl)-2-[3-hydroxy-4-(quinolin-2-ylmethoxy)phenyl]-3,6-dimethoxyphenol;5-(4-hydroxyphenyl)-2-[3-hydroxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3,6-dimethoxyphenol
CID 158624845
4-Methyl-2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid
CID 9826028
2-[2-Propyl-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propanoic acid
CID 9826029

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexen-1-yl)-2-[2-[2-(4-fluorophenoxy)ethyl]phenoxy]butanoic acid;4-(cyclohexen-1-yl)-2-(2-phenylmethoxyphenoxy)butanoic acid;4-(cyclohexen-1-yl)-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoic acid;methane;2-[3-(quinolin-2-ylmethoxy)phenoxy]hex-5-enoic acid?
The IUPAC name of 4-(cyclohexen-1-yl)-2-[2-[2-(4-fluorophenoxy)ethyl]phenoxy]butanoic acid;4-(cyclohexen-1-yl)-2-(2-phenylmethoxyphenoxy)butanoic acid;4-(cyclohexen-1-yl)-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoic acid;methane;2-[3-(quinolin-2-ylmethoxy)phenoxy]hex-5-enoic acid (CID 158090454) is 4-(cyclohexen-1-yl)-2-[2-[2-(4-fluorophenoxy)ethyl]phenoxy]butanoic acid;4-(cyclohexen-1-yl)-2-(2-phenylmethoxyphenoxy)butanoic acid;4-(cyclohexen-1-yl)-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoic acid;methane;2-[3-(quinolin-2-ylmethoxy)phenoxy]hex-5-enoic acid.
What is the SMILES notation for 4-(cyclohexen-1-yl)-2-[2-[2-(4-fluorophenoxy)ethyl]phenoxy]butanoic acid;4-(cyclohexen-1-yl)-2-(2-phenylmethoxyphenoxy)butanoic acid;4-(cyclohexen-1-yl)-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoic acid;methane;2-[3-(quinolin-2-ylmethoxy)phenoxy]hex-5-enoic acid?
The canonical SMILES for 4-(cyclohexen-1-yl)-2-[2-[2-(4-fluorophenoxy)ethyl]phenoxy]butanoic acid;4-(cyclohexen-1-yl)-2-(2-phenylmethoxyphenoxy)butanoic acid;4-(cyclohexen-1-yl)-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoic acid;methane;2-[3-(quinolin-2-ylmethoxy)phenoxy]hex-5-enoic acid is C.C=CCCC(Oc1cccc(OCc2ccc3ccccc3n2)c1)C(=O)O.O=C(O)C(CCC1=CCCCC1)Oc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1.O=C(O)C(CCC1=CCCCC1)Oc1ccccc1CCOc1ccc(F)cc1.O=C(O)C(CCC1=CCCCC1)Oc1ccccc1OCc1ccccc1.
What is the InChIKey of 4-(cyclohexen-1-yl)-2-[2-[2-(4-fluorophenoxy)ethyl]phenoxy]butanoic acid;4-(cyclohexen-1-yl)-2-(2-phenylmethoxyphenoxy)butanoic acid;4-(cyclohexen-1-yl)-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoic acid;methane;2-[3-(quinolin-2-ylmethoxy)phenoxy]hex-5-enoic acid?
The InChIKey is FOAPCUXKBIQTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3O4.C24H27FO4.C23H26O4.C22H21NO4.CH4/c25-24(26,27)19-9-6-18(7-10-19)16-30-20-11-13-21(14-12-20)31-22(23(28)29)15-8-17-4-2-1-3-5-17;25-20-11-13-21(14-12-20)28-17-16-19-8-4-5-9-22(19)29-23(24(26)27)15-10-18-6-2-1-3-7-18;24-23(25)22(16-15-18-9-3-1-4-10-18)27-21-14-8-7-13-20(21)26-17-19-11-5-2-6-12-19;1-2-3-11-21(22(24)25)27-19-9-6-8-18(14-19)26-15-17-13-12-16-7-4-5-10-20(16)23-17;/h4,6-7,9-14,22H,1-3,5,8,15-16H2,(H,28,29);4-6,8-9,11-14,23H,1-3,7,10,15-17H2,(H,26,27);2,5-9,11-14,22H,1,3-4,10,15-17H2,(H,24,25);2,4-10,12-14,21H,1,3,11,15H2,(H,24,25);1H4.
What are the key properties of 4-(cyclohexen-1-yl)-2-[2-[2-(4-fluorophenoxy)ethyl]phenoxy]butanoic acid;4-(cyclohexen-1-yl)-2-(2-phenylmethoxyphenoxy)butanoic acid;4-(cyclohexen-1-yl)-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoic acid;methane;2-[3-(quinolin-2-ylmethoxy)phenoxy]hex-5-enoic acid?
4-(cyclohexen-1-yl)-2-[2-[2-(4-fluorophenoxy)ethyl]phenoxy]butanoic acid;4-(cyclohexen-1-yl)-2-(2-phenylmethoxyphenoxy)butanoic acid;4-(cyclohexen-1-yl)-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoic acid;methane;2-[3-(quinolin-2-ylmethoxy)phenoxy]hex-5-enoic acid has a molecular weight of 1578.84 g/mol, XLogP of 22.58, 37 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexen-1-yl)-2-[2-[2-(4-fluorophenoxy)ethyl]phenoxy]butanoic acid;4-(cyclohexen-1-yl)-2-(2-phenylmethoxyphenoxy)butanoic acid;4-(cyclohexen-1-yl)-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoic acid;methane;2-[3-(quinolin-2-ylmethoxy)phenoxy]hex-5-enoic acid is sourced from PubChem (CID 158090454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).