3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoic acid

C18H12N2O3 — CID 69082014

IUPAC3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoic acid
SMILESCc1cc(C#N)cc2nc(-c3ccc(C=CC(=O)O)cc3)oc12
InChIInChI=1S/C18H12N2O3/c1-11-8-13(10-19)9-15-17(11)23-18(20-15)14-5-2-12(3-6-14)4-7-16(21)22/h2-9H,1H3,(H,21,22)
InChIKeyAYHLHGJZAHFFNM-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.77
Rot. Bonds3

About 3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoic acid

3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoic acid (PubChem CID 69082014) has the molecular formula C18H12N2O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is 3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoic acid
PubChem CID69082014
Molecular FormulaC18H12N2O3
Molecular Weight304.31 g/mol
Exact Mass304.08
IUPAC Name3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoic acid
SMILESCc1cc(C#N)cc2nc(-c3ccc(C=CC(=O)O)cc3)oc12
InChIInChI=1S/C18H12N2O3/c1-11-8-13(10-19)9-15-17(11)23-18(20-15)14-5-2-12(3-6-14)4-7-16(21)22/h2-9H,1H3,(H,21,22)
InChIKeyAYHLHGJZAHFFNM-UHFFFAOYSA-N
XLogP3.77
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoic acid with MolForge

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Related Compounds

tert-butyl (E)-3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate
CID 24738198
5,7-dimethyl-2-[4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]-1,3-benzoxazole
CID 6441624
CID 89146046
CID 89146046
4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylic acid
CID 91493916
(E)-3-[4-[(E)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethenyl]phenyl]prop-2-enoic acid
CID 19965675
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 53319415
(E)-3-(6-cyano-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoic acid
CID 68633483
2-[4-(2,2-diphenylethenyl)phenyl]-5,7-dimethyl-1,3-benzoxazole
CID 70556219
methyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate
CID 53316825
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
(E)-3-(4-cyano-2-methoxy-6-methylphenyl)prop-2-enoic acid
CID 171027012
2-(4-cyanophenyl)-4-methyl-1,3-oxazole-5-carboxylic acid
CID 58610248

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoic acid (CID 69082014) is 3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoic acid is Cc1cc(C#N)cc2nc(-c3ccc(C=CC(=O)O)cc3)oc12.
What is the InChIKey of 3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoic acid?
The InChIKey is AYHLHGJZAHFFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O3/c1-11-8-13(10-19)9-15-17(11)23-18(20-15)14-5-2-12(3-6-14)4-7-16(21)22/h2-9H,1H3,(H,21,22).
What are the key properties of 3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoic acid?
3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoic acid has a molecular weight of 304.31 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 69082014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).