4-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-oxoprop-1-enyl]benzoic acid

C16H16N2O4 — CID 91941415

IUPAC4-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-oxoprop-1-enyl]benzoic acid
SMILESCc1nc(CNC(=O)C=Cc2ccc(C(=O)O)cc2)oc1C
InChIInChI=1S/C16H16N2O4/c1-10-11(2)22-15(18-10)9-17-14(19)8-5-12-3-6-13(7-4-12)16(20)21/h3-8H,9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyHTPIJWZVCRWEHR-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.32
Rot. Bonds5

About 4-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-oxoprop-1-enyl]benzoic acid

4-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-oxoprop-1-enyl]benzoic acid (PubChem CID 91941415) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-oxoprop-1-enyl]benzoic acid
PubChem CID91941415
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name4-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-oxoprop-1-enyl]benzoic acid
SMILESCc1nc(CNC(=O)C=Cc2ccc(C(=O)O)cc2)oc1C
InChIInChI=1S/C16H16N2O4/c1-10-11(2)22-15(18-10)9-17-14(19)8-5-12-3-6-13(7-4-12)16(20)21/h3-8H,9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyHTPIJWZVCRWEHR-UHFFFAOYSA-N
XLogP2.32
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]prop-2-enamide
CID 86822381
4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid
CID 114180477
(E)-3-(2-bromophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]prop-2-enamide
CID 86822395
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]prop-2-enamide
CID 103598301
4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 17171986
4-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid
CID 91941412
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-methylbenzamide
CID 47345055
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-sulfanylbenzamide
CID 106377771
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,6-dihydroxybenzamide
CID 103890358
(E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 86950496
N-[(2,5-dimethylfuran-3-yl)methyl]-3-phenylprop-2-enamide
CID 71960718
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3,4-dimethoxybenzamide
CID 87043417

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-oxoprop-1-enyl]benzoic acid (CID 91941415) is 4-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-oxoprop-1-enyl]benzoic acid is Cc1nc(CNC(=O)C=Cc2ccc(C(=O)O)cc2)oc1C.
What is the InChIKey of 4-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is HTPIJWZVCRWEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-10-11(2)22-15(18-10)9-17-14(19)8-5-12-3-6-13(7-4-12)16(20)21/h3-8H,9H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 4-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-oxoprop-1-enyl]benzoic acid?
4-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 300.31 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 91941415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).