(2S)-2-[[4-[3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid

C30H28N2O4 — CID 91215007

IUPAC(2S)-2-[[4-[3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
SMILESCc1ccc(C(=O)c2nc(-c3ccccc3)cn2CC=Cc2ccc(CO[C@@H](C)C(=O)O)cc2)cc1
InChIInChI=1S/C30H28N2O4/c1-21-10-16-26(17-11-21)28(33)29-31-27(25-8-4-3-5-9-25)19-32(29)18-6-7-23-12-14-24(15-13-23)20-36-22(2)30(34)35/h3-17,19,22H,18,20H2,1-2H3,(H,34,35)/t22-/m0/s1
InChIKeyXJBVRIVGHIJJGS-QFIPXVFZSA-N
MW480.56 g/mol
LogP5.79
Rot. Bonds10

About (2S)-2-[[4-[3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid

(2S)-2-[[4-[3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid (PubChem CID 91215007) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is (2S)-2-[[4-[3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
PubChem CID91215007
Molecular FormulaC30H28N2O4
Molecular Weight480.56 g/mol
Exact Mass480.20
IUPAC Name(2S)-2-[[4-[3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
SMILESCc1ccc(C(=O)c2nc(-c3ccccc3)cn2CC=Cc2ccc(CO[C@@H](C)C(=O)O)cc2)cc1
InChIInChI=1S/C30H28N2O4/c1-21-10-16-26(17-11-21)28(33)29-31-27(25-8-4-3-5-9-25)19-32(29)18-6-7-23-12-14-24(15-13-23)20-36-22(2)30(34)35/h3-17,19,22H,18,20H2,1-2H3,(H,34,35)/t22-/m0/s1
InChIKeyXJBVRIVGHIJJGS-QFIPXVFZSA-N
XLogP5.79
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[3-[(E)-3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 59792843
(2R)-2-[[4-[(E)-3-[2-(4-methylbenzoyl)imidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 11258210
methyl (2R)-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
CID 90964109
(2R)-2-[[4-[(E)-3-[5-methoxy-2-methyl-3-(4-methylbenzoyl)indol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 59430947
2-[[6-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-3-pyridinyl]methoxy]propanoic acid
CID 72563265
(2R)-2-[(E)-3-[4-[[2-(4-methylbenzoyl)imidazol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid
CID 59430982
(2R)-2-[(4-phenylphenyl)methoxy]propanoic acid
CID 104875216
sodium (2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
CID 59430929
2-[(4-ethenylphenyl)methoxy]propanoic acid;(1-ethylpyrrol-2-yl)-(4-methylphenyl)methanone
CID 142995366
(2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanal
CID 59569639
(3R)-2-methoxy-3-[[3-[(E)-3-[2-(4-methylbenzoyl)benzimidazol-1-yl]prop-1-enyl]phenyl]methoxy]butanoic acid
CID 59792904
(4-methylphenyl)-[1-[3-[4-(2H-tetrazol-5-ylmethoxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]methanone
CID 72563293

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid?
The IUPAC name of (2S)-2-[[4-[3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid (CID 91215007) is (2S)-2-[[4-[3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid is Cc1ccc(C(=O)c2nc(-c3ccccc3)cn2CC=Cc2ccc(CO[C@@H](C)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-2-[[4-[3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid?
The InChIKey is XJBVRIVGHIJJGS-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H28N2O4/c1-21-10-16-26(17-11-21)28(33)29-31-27(25-8-4-3-5-9-25)19-32(29)18-6-7-23-12-14-24(15-13-23)20-36-22(2)30(34)35/h3-17,19,22H,18,20H2,1-2H3,(H,34,35)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-[3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid?
(2S)-2-[[4-[3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid has a molecular weight of 480.56 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid is sourced from PubChem (CID 91215007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).