(E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]phenyl]prop-2-enoic acid

C30H21NO3 — CID 12020827

IUPAC(E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIInChI=1S/C30H21NO3/c32-27(33)19-18-21-10-9-15-24(20-21)25-16-7-8-17-26(25)30-31-28(22-11-3-1-4-12-22)29(34-30)23-13-5-2-6-14-23/h1-20H,(H,32,33)/b19-18+
InChIKeyQJVKCKAKIZEMBU-VHEBQXMUSA-N
MW443.50 g/mol
LogP7.44
Rot. Bonds6

About (E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]phenyl]prop-2-enoic acid

(E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]phenyl]prop-2-enoic acid (PubChem CID 12020827) has the molecular formula C30H21NO3 and a molecular weight of 443.50 g/mol. Its IUPAC name is (E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]phenyl]prop-2-enoic acid
PubChem CID12020827
Molecular FormulaC30H21NO3
Molecular Weight443.50 g/mol
Exact Mass443.15
IUPAC Name(E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIInChI=1S/C30H21NO3/c32-27(33)19-18-21-10-9-15-24(20-21)25-16-7-8-17-26(25)30-31-28(22-11-3-1-4-12-22)29(34-30)23-13-5-2-6-14-23/h1-20H,(H,32,33)/b19-18+
InChIKeyQJVKCKAKIZEMBU-VHEBQXMUSA-N
XLogP7.44
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Oxaprozin
CID 4614
5-Methyl-2-phenyl-1,3-oxazole-4-carboxylic acid
CID 318533
Dimethyl-POPOP
CID 76491
Oxazole, 2-methyl-4,5-diphenyl-
CID 139703
Phenylpropanoic acid derivative, 56
CID 10164032
Phenylpropanoic acid derivative, 57
CID 10164033
FR-181157
CID 23685469
Benzamide, 3-(((1S)-2-(4,5-diphenyl-2-oxazolyl)-2-cyclohexen-1-yl)methyl)-N-((phenylmethyl)sulfonyl)-
CID 9894720
N-Benzyloxy-3-[(S)-2-(4,5-diphenyl-oxazol-2-yl)-cyclohex-2-enylmethyl]-benzamide
CID 11387144
Ave-8134
CID 11625114
5-Methyl-2-phenyl-4-oxazoleacetic acid
CID 2775139
3-(5-(3,5-Bis(trifluoromethyl)phenyl)-4-phenyloxazol-2-yl)propanoic acid
CID 155491000

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]phenyl]prop-2-enoic acid (CID 12020827) is (E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.
What is the InChIKey of (E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is QJVKCKAKIZEMBU-VHEBQXMUSA-N. The full InChI is InChI=1S/C30H21NO3/c32-27(33)19-18-21-10-9-15-24(20-21)25-16-7-8-17-26(25)30-31-28(22-11-3-1-4-12-22)29(34-30)23-13-5-2-6-14-23/h1-20H,(H,32,33)/b19-18+.
What are the key properties of (E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 443.50 g/mol, XLogP of 7.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 12020827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).