(E)-2-[(8-methoxy-2H-chromene-3-carbonyl)amino]hex-4-enoic acid

C17H19NO5 — CID 120693211

IUPAC(E)-2-[(8-methoxy-2H-chromene-3-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C1=Cc2cccc(OC)c2OC1)C(=O)O
InChIInChI=1S/C17H19NO5/c1-3-4-7-13(17(20)21)18-16(19)12-9-11-6-5-8-14(22-2)15(11)23-10-12/h3-6,8-9,13H,7,10H2,1-2H3,(H,18,19)(H,20,21)/b4-3+
InChIKeyZBJRNFPXOKCSOY-ONEGZZNKSA-N
MW317.34 g/mol
LogP2.01
Rot. Bonds6

About (E)-2-[(8-methoxy-2H-chromene-3-carbonyl)amino]hex-4-enoic acid

(E)-2-[(8-methoxy-2H-chromene-3-carbonyl)amino]hex-4-enoic acid (PubChem CID 120693211) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is (E)-2-[(8-methoxy-2H-chromene-3-carbonyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(8-methoxy-2H-chromene-3-carbonyl)amino]hex-4-enoic acid
PubChem CID120693211
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name(E)-2-[(8-methoxy-2H-chromene-3-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C1=Cc2cccc(OC)c2OC1)C(=O)O
InChIInChI=1S/C17H19NO5/c1-3-4-7-13(17(20)21)18-16(19)12-9-11-6-5-8-14(22-2)15(11)23-10-12/h3-6,8-9,13H,7,10H2,1-2H3,(H,18,19)(H,20,21)/b4-3+
InChIKeyZBJRNFPXOKCSOY-ONEGZZNKSA-N
XLogP2.01
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid
CID 120692945
(E)-2-[(6-bromo-2H-chromene-3-carbonyl)amino]hex-4-enoic acid
CID 120694172
N-(3-aminobutyl)-8-methoxy-2H-chromene-3-carboxamide;hydrochloride
CID 119495370
N-cyclopentyl-8-methoxy-2H-chromene-3-carboxamide
CID 22578405
1-[(8-methoxy-2H-chromene-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119113812
N-[3-(aminomethyl)pentan-3-yl]-8-methoxy-2H-chromene-3-carboxamide;hydrochloride
CID 119569054
(E)-2-[(3-fluoro-4-methoxybenzoyl)amino]hex-4-enoic acid
CID 120694126
benzyl 8-methoxy-2H-chromene-3-carboxylate
CID 1475910
N-[1-(aminomethyl)cyclopentyl]-8-methoxy-2H-chromene-3-carboxamide;hydrochloride
CID 119565259
N-[2-(ethylaminomethyl)phenyl]-8-methoxy-2H-chromene-3-carboxamide
CID 119438960
N-(1-amino-2-cyclopropylpropan-2-yl)-8-methoxy-2H-chromene-3-carboxamide
CID 119572685
3-ethoxy-1-[(8-methoxy-2H-chromene-3-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699808

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(8-methoxy-2H-chromene-3-carbonyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(8-methoxy-2H-chromene-3-carbonyl)amino]hex-4-enoic acid (CID 120693211) is (E)-2-[(8-methoxy-2H-chromene-3-carbonyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(8-methoxy-2H-chromene-3-carbonyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(8-methoxy-2H-chromene-3-carbonyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)C1=Cc2cccc(OC)c2OC1)C(=O)O.
What is the InChIKey of (E)-2-[(8-methoxy-2H-chromene-3-carbonyl)amino]hex-4-enoic acid?
The InChIKey is ZBJRNFPXOKCSOY-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H19NO5/c1-3-4-7-13(17(20)21)18-16(19)12-9-11-6-5-8-14(22-2)15(11)23-10-12/h3-6,8-9,13H,7,10H2,1-2H3,(H,18,19)(H,20,21)/b4-3+.
What are the key properties of (E)-2-[(8-methoxy-2H-chromene-3-carbonyl)amino]hex-4-enoic acid?
(E)-2-[(8-methoxy-2H-chromene-3-carbonyl)amino]hex-4-enoic acid has a molecular weight of 317.34 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(8-methoxy-2H-chromene-3-carbonyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120693211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).