2-[[(Z)-2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid

C17H12N2O4 — CID 6282137

IUPAC2-[[(Z)-2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid
SMILESO=C/C(=C\Nc1ccccc1C(=O)O)c1nc2ccccc2o1
InChIInChI=1S/C17H12N2O4/c20-10-11(16-19-14-7-3-4-8-15(14)23-16)9-18-13-6-2-1-5-12(13)17(21)22/h1-10,18H,(H,21,22)/b11-9+
InChIKeyNQALQZRFEREZGI-PKNBQFBNSA-N
MW308.29 g/mol
LogP3.18
Rot. Bonds5

About 2-[[(Z)-2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid

2-[[(Z)-2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid (PubChem CID 6282137) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-[[(Z)-2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid
PubChem CID6282137
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name2-[[(Z)-2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid
SMILESO=C/C(=C\Nc1ccccc1C(=O)O)c1nc2ccccc2o1
InChIInChI=1S/C17H12N2O4/c20-10-11(16-19-14-7-3-4-8-15(14)23-16)9-18-13-6-2-1-5-12(13)17(21)22/h1-10,18H,(H,21,22)/b11-9+
InChIKeyNQALQZRFEREZGI-PKNBQFBNSA-N
XLogP3.18
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzoxazol-2-yl)-3-(2-bromoanilino)prop-2-enal
CID 4569208
2-(1,3-benzoxazol-2-yl)-3-[(4-bromonaphthalen-1-yl)amino]prop-2-enal
CID 4148446
N-[3-[[(Z)-2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 1221509
2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enal
CID 836439
(Z)-2-(1,3-benzoxazol-2-yl)-3-hydroxyprop-2-enal
CID 2735197
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(2,3-dichloroanilino)prop-2-enal
CID 98430662
4-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(4-methylphenyl)benzenesulfonamide
CID 4162100
3-[(4-bromonaphthalen-1-yl)amino]-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal
CID 3625938
ethyl 2-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3804792
5-[2-(1,3-benzoxazol-2-yl)-3-carboxyprop-1-enyl]-2-hydroxybenzoic acid
CID 136543079
2-(5-chloro-1,3-benzoxazol-2-yl)-3-(pyridin-2-ylamino)prop-2-enal
CID 4132007
2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-chloro-2-nitroanilino)prop-2-enal
CID 4136963

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid?
The IUPAC name of 2-[[(Z)-2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid (CID 6282137) is 2-[[(Z)-2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(Z)-2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid?
The canonical SMILES for 2-[[(Z)-2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid is O=C/C(=C\Nc1ccccc1C(=O)O)c1nc2ccccc2o1.
What is the InChIKey of 2-[[(Z)-2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid?
The InChIKey is NQALQZRFEREZGI-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H12N2O4/c20-10-11(16-19-14-7-3-4-8-15(14)23-16)9-18-13-6-2-1-5-12(13)17(21)22/h1-10,18H,(H,21,22)/b11-9+.
What are the key properties of 2-[[(Z)-2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid?
2-[[(Z)-2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid has a molecular weight of 308.29 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid is sourced from PubChem (CID 6282137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).