(3R)-3-[3-[(3-butoxy-3-fluoro-4-phenylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]butanoic acid

C27H31FO4 — CID 68732591

IUPAC(3R)-3-[3-[(3-butoxy-3-fluoro-4-phenylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]butanoic acid
SMILESCCCCOC1(F)C=C(COc2cccc([C@H](C)CC(=O)O)c2)C=CC1c1ccccc1
InChIInChI=1S/C27H31FO4/c1-3-4-15-32-27(28)18-21(13-14-25(27)22-9-6-5-7-10-22)19-31-24-12-8-11-23(17-24)20(2)16-26(29)30/h5-14,17-18,20,25H,3-4,15-16,19H2,1-2H3,(H,29,30)/t20-,25?,27?/m1/s1
InChIKeyVSKFJZMCWOSBDT-VYVOKACLSA-N
MW438.54 g/mol
LogP6.41
Rot. Bonds11

About (3R)-3-[3-[(3-butoxy-3-fluoro-4-phenylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]butanoic acid

(3R)-3-[3-[(3-butoxy-3-fluoro-4-phenylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]butanoic acid (PubChem CID 68732591) has the molecular formula C27H31FO4 and a molecular weight of 438.54 g/mol. Its IUPAC name is (3R)-3-[3-[(3-butoxy-3-fluoro-4-phenylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[(3-butoxy-3-fluoro-4-phenylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]butanoic acid
PubChem CID68732591
Molecular FormulaC27H31FO4
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC Name(3R)-3-[3-[(3-butoxy-3-fluoro-4-phenylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]butanoic acid
SMILESCCCCOC1(F)C=C(COc2cccc([C@H](C)CC(=O)O)c2)C=CC1c1ccccc1
InChIInChI=1S/C27H31FO4/c1-3-4-15-32-27(28)18-21(13-14-25(27)22-9-6-5-7-10-22)19-31-24-12-8-11-23(17-24)20(2)16-26(29)30/h5-14,17-18,20,25H,3-4,15-16,19H2,1-2H3,(H,29,30)/t20-,25?,27?/m1/s1
InChIKeyVSKFJZMCWOSBDT-VYVOKACLSA-N
XLogP6.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-3-[3-[(3-butoxy-3-fluoro-4-phenylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[3-[(4-bromo-3-butoxyphenyl)methoxy]phenyl]butanoic acid
CID 68756458
(3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;methane
CID 158028435
CID 69117770
CID 69117770
3-[3-(fluoromethyl)phenyl]butanoic acid
CID 84666853
(1S)-1-(3-butoxyphenyl)ethanol
CID 78933868
(2S,3R)-3-(3-butoxyphenyl)-2-methylpentanoic acid
CID 125467581
3-[4-(4-phenoxyphenoxy)phenyl]butanoic acid
CID 70842776
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
3-[(3-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid
CID 63639324
3-[4-[[4-(3-ethoxyphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 71188660
2-[1-[(3-propan-2-ylphenoxy)methyl]cyclopropyl]acetic acid
CID 65498253
(2R,3R)-2-methyl-3-(3-pentoxyphenyl)pentanoic acid
CID 125467953

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[(3-butoxy-3-fluoro-4-phenylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]butanoic acid?
The IUPAC name of (3R)-3-[3-[(3-butoxy-3-fluoro-4-phenylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]butanoic acid (CID 68732591) is (3R)-3-[3-[(3-butoxy-3-fluoro-4-phenylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]butanoic acid.
What is the SMILES notation for (3R)-3-[3-[(3-butoxy-3-fluoro-4-phenylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]butanoic acid?
The canonical SMILES for (3R)-3-[3-[(3-butoxy-3-fluoro-4-phenylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]butanoic acid is CCCCOC1(F)C=C(COc2cccc([C@H](C)CC(=O)O)c2)C=CC1c1ccccc1.
What is the InChIKey of (3R)-3-[3-[(3-butoxy-3-fluoro-4-phenylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]butanoic acid?
The InChIKey is VSKFJZMCWOSBDT-VYVOKACLSA-N. The full InChI is InChI=1S/C27H31FO4/c1-3-4-15-32-27(28)18-21(13-14-25(27)22-9-6-5-7-10-22)19-31-24-12-8-11-23(17-24)20(2)16-26(29)30/h5-14,17-18,20,25H,3-4,15-16,19H2,1-2H3,(H,29,30)/t20-,25?,27?/m1/s1.
What are the key properties of (3R)-3-[3-[(3-butoxy-3-fluoro-4-phenylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]butanoic acid?
(3R)-3-[3-[(3-butoxy-3-fluoro-4-phenylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]butanoic acid has a molecular weight of 438.54 g/mol, XLogP of 6.41, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[(3-butoxy-3-fluoro-4-phenylcyclohexa-1,5-dien-1-yl)methoxy]phenyl]butanoic acid is sourced from PubChem (CID 68732591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).