3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate

C27H33FO4 — CID 134200643

IUPAC3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(C3CCCCC3)cc2F)ccc1OCCO
InChIInChI=1S/C27H33FO4/c1-19(2)27(30)32-15-6-9-23-17-22(11-13-26(23)31-16-14-29)24-12-10-21(18-25(24)28)20-7-4-3-5-8-20/h10-13,17-18,20,29H,1,3-9,14-16H2,2H3
InChIKeyBSPHZBGBMMGQSL-UHFFFAOYSA-N
MW440.56 g/mol
LogP5.96
Rot. Bonds10

About 3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate

3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate (PubChem CID 134200643) has the molecular formula C27H33FO4 and a molecular weight of 440.56 g/mol. Its IUPAC name is 3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
PubChem CID134200643
Molecular FormulaC27H33FO4
Molecular Weight440.56 g/mol
Exact Mass440.24
IUPAC Name3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(C3CCCCC3)cc2F)ccc1OCCO
InChIInChI=1S/C27H33FO4/c1-19(2)27(30)32-15-6-9-23-17-22(11-13-26(23)31-16-14-29)24-12-10-21(18-25(24)28)20-7-4-3-5-8-20/h10-13,17-18,20,29H,1,3-9,14-16H2,2H3
InChIKeyBSPHZBGBMMGQSL-UHFFFAOYSA-N
XLogP5.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.56
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethyl)phenyl]propyl 2-methylprop-2-enoate
CID 134200718
3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193422
3-[5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]phenyl]propyl 2-methylprop-2-enoate
CID 139377698
2-[5-[4-(4-cyclohexylphenyl)-2-fluorophenyl]-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134200912
2-[4-(4-cyclohexyl-2-ethylphenyl)-2-[3-(2-methylprop-2-enoxy)propyl]phenoxy]ethanol
CID 134198038
3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]propyl 2-methylprop-2-enoate
CID 155156438
3-[5-[4-(2-fluoro-4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193418
[5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-2-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl 2-methylprop-2-enoate
CID 145122332
[2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]phenoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propyl] 2-methylprop-2-enoate
CID 155156211
3-O-[2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate
CID 155156116
2-[5-cyclohexyl-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134200423
3-[4-ethyl-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[3-(3-hydroxypropyl)-4-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 155300650

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate (CID 134200643) is 3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(C3CCCCC3)cc2F)ccc1OCCO.
What is the InChIKey of 3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate?
The InChIKey is BSPHZBGBMMGQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FO4/c1-19(2)27(30)32-15-6-9-23-17-22(11-13-26(23)31-16-14-29)24-12-10-21(18-25(24)28)20-7-4-3-5-8-20/h10-13,17-18,20,29H,1,3-9,14-16H2,2H3.
What are the key properties of 3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate?
3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 440.56 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 134200643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).