3-[2-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid

C30H33FO5 — CID 150618915

IUPAC3-[2-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESCCCCOc1cc(COc2ccccc2C(CC(=O)O)C2CC2)ccc1-c1cc(OC)ccc1F
InChIInChI=1S/C30H33FO5/c1-3-4-15-35-29-16-20(9-13-24(29)26-17-22(34-2)12-14-27(26)31)19-36-28-8-6-5-7-23(28)25(18-30(32)33)21-10-11-21/h5-9,12-14,16-17,21,25H,3-4,10-11,15,18-19H2,1-2H3,(H,32,33)
InChIKeyIVMCUJIGKYNUAF-UHFFFAOYSA-N
MW492.59 g/mol
LogP7.23
Rot. Bonds13

About 3-[2-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid

3-[2-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 150618915) has the molecular formula C30H33FO5 and a molecular weight of 492.59 g/mol. Its IUPAC name is 3-[2-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[2-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid
PubChem CID150618915
Molecular FormulaC30H33FO5
Molecular Weight492.59 g/mol
Exact Mass492.23
IUPAC Name3-[2-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESCCCCOc1cc(COc2ccccc2C(CC(=O)O)C2CC2)ccc1-c1cc(OC)ccc1F
InChIInChI=1S/C30H33FO5/c1-3-4-15-35-29-16-20(9-13-24(29)26-17-22(34-2)12-14-27(26)31)19-36-28-8-6-5-7-23(28)25(18-30(32)33)21-10-11-21/h5-9,12-14,16-17,21,25H,3-4,10-11,15,18-19H2,1-2H3,(H,32,33)
InChIKeyIVMCUJIGKYNUAF-UHFFFAOYSA-N
XLogP7.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.59
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;(3R)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;methane
CID 161258805
(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
(3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-hexoxyphenyl]methoxy]phenyl]heptanoic acid
CID 163477253
methyl (3R)-3-cyclopropyl-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate
CID 143788825
3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 67429846
4-cyclopropyl-3-[3-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]butanoic acid
CID 143788840
(3S)-3-[3-[[3-[(1S)-2,2-dimethylcyclohexyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]hexanoic acid
CID 71018760
3-cyclopropyl-3-[3-[[3-(2,2-dimethyl-1-phenylmethoxypropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 76598921
3-cyclopropyl-3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 76598961
3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[2-(4-hexyltriazol-1-yl)propan-2-yl]phenyl]methoxy]phenyl]propanoic acid
CID 174201391
(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[1-(4-hexyltriazol-1-yl)-2-methylpropan-2-yl]phenyl]methoxy]phenyl]propanoic acid
CID 170654390
(3R)-3-[3-[[3-(1-azido-2-methylpropan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 176653292

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of 3-[2-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid (CID 150618915) is 3-[2-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[2-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-[2-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid is CCCCOc1cc(COc2ccccc2C(CC(=O)O)C2CC2)ccc1-c1cc(OC)ccc1F.
What is the InChIKey of 3-[2-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is IVMCUJIGKYNUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FO5/c1-3-4-15-35-29-16-20(9-13-24(29)26-17-22(34-2)12-14-27(26)31)19-36-28-8-6-5-7-23(28)25(18-30(32)33)21-10-11-21/h5-9,12-14,16-17,21,25H,3-4,10-11,15,18-19H2,1-2H3,(H,32,33).
What are the key properties of 3-[2-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
3-[2-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 492.59 g/mol, XLogP of 7.23, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 150618915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).