2-(2-benzoylpyrrol-1-yl)-3-[4-[2-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethyl]cyclopropyl]phenyl]propanoic acid

C35H34N2O4 — CID 142216112

IUPAC2-(2-benzoylpyrrol-1-yl)-3-[4-[2-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethyl]cyclopropyl]phenyl]propanoic acid
SMILESCC1OC(c2ccccc2)=NC1CCC1CC1c1ccc(CC(C(=O)O)n2cccc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C35H34N2O4/c1-23-30(36-34(41-23)27-11-6-3-7-12-27)19-18-28-22-29(28)25-16-14-24(15-17-25)21-32(35(39)40)37-20-8-13-31(37)33(38)26-9-4-2-5-10-26/h2-17,20,23,28-30,32H,18-19,21-22H2,1H3,(H,39,40)
InChIKeyHMULJULXOGTIJR-UHFFFAOYSA-N
MW546.67 g/mol
LogP6.71
Rot. Bonds11

About 2-(2-benzoylpyrrol-1-yl)-3-[4-[2-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethyl]cyclopropyl]phenyl]propanoic acid

2-(2-benzoylpyrrol-1-yl)-3-[4-[2-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethyl]cyclopropyl]phenyl]propanoic acid (PubChem CID 142216112) has the molecular formula C35H34N2O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is 2-(2-benzoylpyrrol-1-yl)-3-[4-[2-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethyl]cyclopropyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-(2-benzoylpyrrol-1-yl)-3-[4-[2-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethyl]cyclopropyl]phenyl]propanoic acid
PubChem CID142216112
Molecular FormulaC35H34N2O4
Molecular Weight546.67 g/mol
Exact Mass546.25
IUPAC Name2-(2-benzoylpyrrol-1-yl)-3-[4-[2-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethyl]cyclopropyl]phenyl]propanoic acid
SMILESCC1OC(c2ccccc2)=NC1CCC1CC1c1ccc(CC(C(=O)O)n2cccc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C35H34N2O4/c1-23-30(36-34(41-23)27-11-6-3-7-12-27)19-18-28-22-29(28)25-16-14-24(15-17-25)21-32(35(39)40)37-20-8-13-31(37)33(38)26-9-4-2-5-10-26/h2-17,20,23,28-30,32H,18-19,21-22H2,1H3,(H,39,40)
InChIKeyHMULJULXOGTIJR-UHFFFAOYSA-N
XLogP6.71
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,5-Dimethylphenyl)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 2999396
(4-Tert-butylphenyl)methyl 1-methylpyrrole-2-carboxylate
CID 2111915
2-[4-[[2-(4-Methylbenzoyl)pyrrol-1-yl]methyl]phenyl]benzoic acid
CID 135074320
Ethyl 1-methyl-3,4-diphenyl-1H-pyrrole-2-carboxylate
CID 378983
methyl 4-(4-{[(trans-4-hydroxycyclohexyl)amino]carbonyl}phenyl)-1-methyl-1H-pyrrole-2-carboxylate
CID 122559416
2,2-dimethyl-3-[[4-[(E)-3-[4-phenyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 59792938
(2S)-2-[[4-[(E)-3-[2-(4-fluorobenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 59792954
2,2-Dimethyl-3-[[4-[3-[4-phenyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 72563308
5-[4-((4S,5R)-3-tert-Butoxycarbonyl-4-fluoromethyl-2,2-dimethyl-oxazolidin-5-yl)-phenyl]-pyridine-2-carboxylic acid
CID 86695462
(4S,5R)-5-[4-(6-Dimethylcarbamoyl-pyridin-3-yl)-phenyl]-4-fluoromethyl-2,2-dimethyl-oxazolidine-3-carboxylic acid tert-butyl ester
CID 86695471
(2S)-2-[[4-[3-[2-(4-fluorobenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 91309824
Tert-butyl 5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 123839407

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoylpyrrol-1-yl)-3-[4-[2-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethyl]cyclopropyl]phenyl]propanoic acid?
The IUPAC name of 2-(2-benzoylpyrrol-1-yl)-3-[4-[2-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethyl]cyclopropyl]phenyl]propanoic acid (CID 142216112) is 2-(2-benzoylpyrrol-1-yl)-3-[4-[2-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethyl]cyclopropyl]phenyl]propanoic acid.
What is the SMILES notation for 2-(2-benzoylpyrrol-1-yl)-3-[4-[2-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethyl]cyclopropyl]phenyl]propanoic acid?
The canonical SMILES for 2-(2-benzoylpyrrol-1-yl)-3-[4-[2-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethyl]cyclopropyl]phenyl]propanoic acid is CC1OC(c2ccccc2)=NC1CCC1CC1c1ccc(CC(C(=O)O)n2cccc2C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(2-benzoylpyrrol-1-yl)-3-[4-[2-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethyl]cyclopropyl]phenyl]propanoic acid?
The InChIKey is HMULJULXOGTIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O4/c1-23-30(36-34(41-23)27-11-6-3-7-12-27)19-18-28-22-29(28)25-16-14-24(15-17-25)21-32(35(39)40)37-20-8-13-31(37)33(38)26-9-4-2-5-10-26/h2-17,20,23,28-30,32H,18-19,21-22H2,1H3,(H,39,40).
What are the key properties of 2-(2-benzoylpyrrol-1-yl)-3-[4-[2-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethyl]cyclopropyl]phenyl]propanoic acid?
2-(2-benzoylpyrrol-1-yl)-3-[4-[2-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethyl]cyclopropyl]phenyl]propanoic acid has a molecular weight of 546.67 g/mol, XLogP of 6.71, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzoylpyrrol-1-yl)-3-[4-[2-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethyl]cyclopropyl]phenyl]propanoic acid is sourced from PubChem (CID 142216112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).