3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate

C32H43FO4 — CID 134193422

IUPAC3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2F)ccc1OCCO
InChIInChI=1S/C32H43FO4/c1-4-5-6-8-24-10-12-25(13-11-24)26-14-16-29(30(33)22-26)27-15-17-31(36-20-18-34)28(21-27)9-7-19-37-32(35)23(2)3/h14-17,21-22,24-25,34H,2,4-13,18-20H2,1,3H3
InChIKeyZGAJODIHFSCUNJ-UHFFFAOYSA-N
MW510.69 g/mol
LogP7.77
Rot. Bonds14

About 3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate

3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate (PubChem CID 134193422) has the molecular formula C32H43FO4 and a molecular weight of 510.69 g/mol. Its IUPAC name is 3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
PubChem CID134193422
Molecular FormulaC32H43FO4
Molecular Weight510.69 g/mol
Exact Mass510.31
IUPAC Name3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2F)ccc1OCCO
InChIInChI=1S/C32H43FO4/c1-4-5-6-8-24-10-12-25(13-11-24)26-14-16-29(30(33)22-26)27-15-17-31(36-20-18-34)28(21-27)9-7-19-37-32(35)23(2)3/h14-17,21-22,24-25,34H,2,4-13,18-20H2,1,3H3
InChIKeyZGAJODIHFSCUNJ-UHFFFAOYSA-N
XLogP7.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.69
LogP ≤ 57.77
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-[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-[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
3-[2-(2-hydroxyethoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193424
2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate
CID 134193415
3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134200643
[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-O-[2-[[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate
CID 155156684
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
3-[5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-(3-hydroxypropoxy)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 139377964
2-[5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 139377629
3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 155156517

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate (CID 134193422) is 3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2F)ccc1OCCO.
What is the InChIKey of 3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate?
The InChIKey is ZGAJODIHFSCUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43FO4/c1-4-5-6-8-24-10-12-25(13-11-24)26-14-16-29(30(33)22-26)27-15-17-31(36-20-18-34)28(21-27)9-7-19-37-32(35)23(2)3/h14-17,21-22,24-25,34H,2,4-13,18-20H2,1,3H3.
What are the key properties of 3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate?
3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 510.69 g/mol, XLogP of 7.77, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 134193422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).