2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid

C27H30O3 — CID 167655273

IUPAC2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid
SMILESCc1ccc(CCC(CO)C(=O)O)cc1CCc1cccc(-c2ccccc2)c1C
InChIInChI=1S/C27H30O3/c1-19-11-12-21(13-14-25(18-28)27(29)30)17-24(19)16-15-22-9-6-10-26(20(22)2)23-7-4-3-5-8-23/h3-12,17,25,28H,13-16,18H2,1-2H3,(H,29,30)
InChIKeyWGUXXGUGERKIFI-UHFFFAOYSA-N
MW402.53 g/mol
LogP5.38
Rot. Bonds9

About 2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid

2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid (PubChem CID 167655273) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid
PubChem CID167655273
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid
SMILESCc1ccc(CCC(CO)C(=O)O)cc1CCc1cccc(-c2ccccc2)c1C
InChIInChI=1S/C27H30O3/c1-19-11-12-21(13-14-25(18-28)27(29)30)17-24(19)16-15-22-9-6-10-26(20(22)2)23-7-4-3-5-8-23/h3-12,17,25,28H,13-16,18H2,1-2H3,(H,29,30)
InChIKeyWGUXXGUGERKIFI-UHFFFAOYSA-N
XLogP5.38
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(hydroxymethyl)-4-phenylbutanoic acid
CID 124707867
2-[[3-chloro-4-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]methylamino]propane-1,3-diol
CID 139572718
(2R)-2-amino-3-hydroxypropanoic acid;3-bromo-4-methylbenzaldehyde;(2R)-2-(hydroxymethyl)-4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]butanoic acid;4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;4,4,5,5-tetramethyl-2-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-1,3,2-dioxaborolane
CID 161381885
2-(hydroxymethyl)-3-(2-methylphenyl)propanoic acid
CID 22418915
3-[2-methyl-3-(4-phenylphenyl)phenyl]propanamide
CID 67666243
3,3-bis(hydroxymethyl)-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one;5-[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)pentan-2-one;5-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;(3S)-5-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)pentan-2-one;5-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)pentan-2-one;5-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;3-(hydroxymethyl)-5-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]pentan-2-one
CID 167537332
lithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001442
carbonic acid;1,2-dimethyl-3-phenylbenzene
CID 67785413
(2S)-4-[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-2-(hydroxymethyl)butanoic acid;sulfane
CID 161386219
3-hydroxy-2-methyl-2-[[4-methyl-3-[1-(2-methyl-3-phenylphenyl)propan-2-yl]phenyl]methylamino]propanoic acid
CID 155265365
2-[(2-methylphenyl)methyl]-4-pyridin-3-ylbutanoic acid
CID 79418739
ethane;2-[2-hydroxy-3-(2-methyl-3-phenylphenyl)propyl]isoindole-1,3-dione
CID 91283970

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid?
The IUPAC name of 2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid (CID 167655273) is 2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid.
What is the SMILES notation for 2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid?
The canonical SMILES for 2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid is Cc1ccc(CCC(CO)C(=O)O)cc1CCc1cccc(-c2ccccc2)c1C.
What is the InChIKey of 2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid?
The InChIKey is WGUXXGUGERKIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O3/c1-19-11-12-21(13-14-25(18-28)27(29)30)17-24(19)16-15-22-9-6-10-26(20(22)2)23-7-4-3-5-8-23/h3-12,17,25,28H,13-16,18H2,1-2H3,(H,29,30).
What are the key properties of 2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid?
2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid has a molecular weight of 402.53 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid is sourced from PubChem (CID 167655273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).