2-[3-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enoylamino]benzoic acid

C18H14N2O5 — CID 146373927

IUPAC2-[3-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enoylamino]benzoic acid
SMILESO=C(C=Cc1ccc2c(c1)OCC(=O)N2)Nc1ccccc1C(=O)O
InChIInChI=1S/C18H14N2O5/c21-16(19-13-4-2-1-3-12(13)18(23)24)8-6-11-5-7-14-15(9-11)25-10-17(22)20-14/h1-9H,10H2,(H,19,21)(H,20,22)(H,23,24)
InChIKeyXDMFRNOLNIPSOW-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.37
Rot. Bonds4

About 2-[3-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enoylamino]benzoic acid

2-[3-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enoylamino]benzoic acid (PubChem CID 146373927) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is 2-[3-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enoylamino]benzoic acid
PubChem CID146373927
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name2-[3-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enoylamino]benzoic acid
SMILESO=C(C=Cc1ccc2c(c1)OCC(=O)N2)Nc1ccccc1C(=O)O
InChIInChI=1S/C18H14N2O5/c21-16(19-13-4-2-1-3-12(13)18(23)24)8-6-11-5-7-14-15(9-11)25-10-17(22)20-14/h1-9H,10H2,(H,19,21)(H,20,22)(H,23,24)
InChIKeyXDMFRNOLNIPSOW-UHFFFAOYSA-N
XLogP2.37
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.37
H-Bond Donors ≤ 53
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-(3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide
CID 110493178
2-[3-(2,3-dihydro-1H-inden-5-yl)prop-2-enoylamino]benzoic acid
CID 67531419
2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid
CID 54292145
2-[3-(3-bromophenyl)prop-2-enoylamino]benzoic acid
CID 54554141
2-[[(E)-3-(6-fluoronaphthalen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 22724720
2-[[(E)-3-[3,4-bis(1-hydroxyethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 67889860
2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 1293525
N-cyclopropyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]benzamide
CID 75616751
2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 18863167
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]-5-hydroxybenzoic acid
CID 4970883
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 35275643
benzyl N-[4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enyl]carbamate
CID 170494801

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enoylamino]benzoic acid?
The IUPAC name of 2-[3-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enoylamino]benzoic acid (CID 146373927) is 2-[3-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enoylamino]benzoic acid.
What is the SMILES notation for 2-[3-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enoylamino]benzoic acid?
The canonical SMILES for 2-[3-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enoylamino]benzoic acid is O=C(C=Cc1ccc2c(c1)OCC(=O)N2)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enoylamino]benzoic acid?
The InChIKey is XDMFRNOLNIPSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c21-16(19-13-4-2-1-3-12(13)18(23)24)8-6-11-5-7-14-15(9-11)25-10-17(22)20-14/h1-9H,10H2,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 2-[3-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enoylamino]benzoic acid?
2-[3-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enoylamino]benzoic acid has a molecular weight of 338.32 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enoylamino]benzoic acid is sourced from PubChem (CID 146373927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).