(E)-2-(3,4-dihydro-2H-chromene-4-carbonylamino)hex-4-enoic acid

C16H19NO4 — CID 120693025

IUPAC(E)-2-(3,4-dihydro-2H-chromene-4-carbonylamino)hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C1CCOc2ccccc21)C(=O)O
InChIInChI=1S/C16H19NO4/c1-2-3-7-13(16(19)20)17-15(18)12-9-10-21-14-8-5-4-6-11(12)14/h2-6,8,12-13H,7,9-10H2,1H3,(H,17,18)(H,19,20)/b3-2+
InChIKeyAMFOPINOURRPHC-NSCUHMNNSA-N
MW289.33 g/mol
LogP2.09
Rot. Bonds5

About (E)-2-(3,4-dihydro-2H-chromene-4-carbonylamino)hex-4-enoic acid

(E)-2-(3,4-dihydro-2H-chromene-4-carbonylamino)hex-4-enoic acid (PubChem CID 120693025) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (E)-2-(3,4-dihydro-2H-chromene-4-carbonylamino)hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-(3,4-dihydro-2H-chromene-4-carbonylamino)hex-4-enoic acid
PubChem CID120693025
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(E)-2-(3,4-dihydro-2H-chromene-4-carbonylamino)hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C1CCOc2ccccc21)C(=O)O
InChIInChI=1S/C16H19NO4/c1-2-3-7-13(16(19)20)17-15(18)12-9-10-21-14-8-5-4-6-11(12)14/h2-6,8,12-13H,7,9-10H2,1H3,(H,17,18)(H,19,20)/b3-2+
InChIKeyAMFOPINOURRPHC-NSCUHMNNSA-N
XLogP2.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-(3,4-dihydro-2H-chromene-4-carbonylamino)hex-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-(2,3-dihydro-1H-indene-1-carbonylamino)hex-4-enoic acid
CID 120692514
(2R)-2-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-4-methoxybutanoic acid
CID 124556456
(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid
CID 97211252
(2R)-3-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-2-methylpropanoic acid
CID 124556466
N-(1-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 110648022
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 79246427
(2S)-3-(3,4-dihydro-2H-chromene-4-carbonylamino)-2-hydroxypropanoic acid
CID 107833282
N-(1-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 55248313
2-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220663
(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 124695587
N-[(2S)-2-hydroxypropyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 83030362
(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 125132862

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3,4-dihydro-2H-chromene-4-carbonylamino)hex-4-enoic acid?
The IUPAC name of (E)-2-(3,4-dihydro-2H-chromene-4-carbonylamino)hex-4-enoic acid (CID 120693025) is (E)-2-(3,4-dihydro-2H-chromene-4-carbonylamino)hex-4-enoic acid.
What is the SMILES notation for (E)-2-(3,4-dihydro-2H-chromene-4-carbonylamino)hex-4-enoic acid?
The canonical SMILES for (E)-2-(3,4-dihydro-2H-chromene-4-carbonylamino)hex-4-enoic acid is C/C=C/CC(NC(=O)C1CCOc2ccccc21)C(=O)O.
What is the InChIKey of (E)-2-(3,4-dihydro-2H-chromene-4-carbonylamino)hex-4-enoic acid?
The InChIKey is AMFOPINOURRPHC-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H19NO4/c1-2-3-7-13(16(19)20)17-15(18)12-9-10-21-14-8-5-4-6-11(12)14/h2-6,8,12-13H,7,9-10H2,1H3,(H,17,18)(H,19,20)/b3-2+.
What are the key properties of (E)-2-(3,4-dihydro-2H-chromene-4-carbonylamino)hex-4-enoic acid?
(E)-2-(3,4-dihydro-2H-chromene-4-carbonylamino)hex-4-enoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3,4-dihydro-2H-chromene-4-carbonylamino)hex-4-enoic acid is sourced from PubChem (CID 120693025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).