4-[[(Z)-4-methoxy-1,4-dioxo-1-(propan-2-ylamino)but-2-en-2-yl]amino]benzoic acid

C15H18N2O5 — CID 16648127

IUPAC4-[[(Z)-4-methoxy-1,4-dioxo-1-(propan-2-ylamino)but-2-en-2-yl]amino]benzoic acid
SMILESCOC(=O)/C=C(\Nc1ccc(C(=O)O)cc1)C(=O)NC(C)C
InChIInChI=1S/C15H18N2O5/c1-9(2)16-14(19)12(8-13(18)22-3)17-11-6-4-10(5-7-11)15(20)21/h4-9,17H,1-3H3,(H,16,19)(H,20,21)/b12-8-
InChIKeyHKLOEKBAMFDSGB-WQLSENKSSA-N
MW306.32 g/mol
LogP1.38
Rot. Bonds6

About 4-[[(Z)-4-methoxy-1,4-dioxo-1-(propan-2-ylamino)but-2-en-2-yl]amino]benzoic acid

4-[[(Z)-4-methoxy-1,4-dioxo-1-(propan-2-ylamino)but-2-en-2-yl]amino]benzoic acid (PubChem CID 16648127) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is 4-[[(Z)-4-methoxy-1,4-dioxo-1-(propan-2-ylamino)but-2-en-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-4-methoxy-1,4-dioxo-1-(propan-2-ylamino)but-2-en-2-yl]amino]benzoic acid
PubChem CID16648127
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name4-[[(Z)-4-methoxy-1,4-dioxo-1-(propan-2-ylamino)but-2-en-2-yl]amino]benzoic acid
SMILESCOC(=O)/C=C(\Nc1ccc(C(=O)O)cc1)C(=O)NC(C)C
InChIInChI=1S/C15H18N2O5/c1-9(2)16-14(19)12(8-13(18)22-3)17-11-6-4-10(5-7-11)15(20)21/h4-9,17H,1-3H3,(H,16,19)(H,20,21)/b12-8-
InChIKeyHKLOEKBAMFDSGB-WQLSENKSSA-N
XLogP1.38
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(Z)-4-methoxy-1,4-dioxo-1-(propan-2-ylamino)but-2-en-2-yl]amino]benzoic acid with MolForge

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Related Compounds

methyl (E)-3-[4-(2-hydroxyethoxy)anilino]-4-oxo-4-(propan-2-ylamino)but-2-enoate
CID 42537291
methyl (Z)-3-(3-bromoanilino)-4-oxo-4-(propan-2-ylamino)but-2-enoate
CID 16648140
4-[[3-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenyl]-3-oxopropanoyl]amino]benzoic acid
CID 168568509
methyl (Z)-4-(ethylamino)-3-(4-fluoroanilino)-4-oxobut-2-enoate
CID 16648095
4-(methoxyamino)benzoic acid
CID 58668568
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid
CID 168565944
dimethyl (Z)-2-[4-(trifluoromethyl)anilino]but-2-enedioate
CID 51402174
dimethyl (E)-2-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]anilino]but-2-enedioate
CID 168568329
dimethyl (E)-2-[4-(cyclopentylcarbamoyl)anilino]but-2-enedioate
CID 168568513
dimethyl (E)-2-(4-pentan-3-yloxyanilino)but-2-enedioate
CID 168568896
dimethyl (E)-2-(4-cyclopropylanilino)but-2-enedioate
CID 168570091

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-4-methoxy-1,4-dioxo-1-(propan-2-ylamino)but-2-en-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[(Z)-4-methoxy-1,4-dioxo-1-(propan-2-ylamino)but-2-en-2-yl]amino]benzoic acid (CID 16648127) is 4-[[(Z)-4-methoxy-1,4-dioxo-1-(propan-2-ylamino)but-2-en-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-4-methoxy-1,4-dioxo-1-(propan-2-ylamino)but-2-en-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[(Z)-4-methoxy-1,4-dioxo-1-(propan-2-ylamino)but-2-en-2-yl]amino]benzoic acid is COC(=O)/C=C(\Nc1ccc(C(=O)O)cc1)C(=O)NC(C)C.
What is the InChIKey of 4-[[(Z)-4-methoxy-1,4-dioxo-1-(propan-2-ylamino)but-2-en-2-yl]amino]benzoic acid?
The InChIKey is HKLOEKBAMFDSGB-WQLSENKSSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-9(2)16-14(19)12(8-13(18)22-3)17-11-6-4-10(5-7-11)15(20)21/h4-9,17H,1-3H3,(H,16,19)(H,20,21)/b12-8-.
What are the key properties of 4-[[(Z)-4-methoxy-1,4-dioxo-1-(propan-2-ylamino)but-2-en-2-yl]amino]benzoic acid?
4-[[(Z)-4-methoxy-1,4-dioxo-1-(propan-2-ylamino)but-2-en-2-yl]amino]benzoic acid has a molecular weight of 306.32 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-4-methoxy-1,4-dioxo-1-(propan-2-ylamino)but-2-en-2-yl]amino]benzoic acid is sourced from PubChem (CID 16648127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).