6-[ethyl-(4-hydroxy-2-oxochromen-7-yl)amino]hexanoic acid

C17H21NO5 — CID 87314574

IUPAC6-[ethyl-(4-hydroxy-2-oxochromen-7-yl)amino]hexanoic acid
SMILESCCN(CCCCCC(=O)O)c1ccc2c(O)cc(=O)oc2c1
InChIInChI=1S/C17H21NO5/c1-2-18(9-5-3-4-6-16(20)21)12-7-8-13-14(19)11-17(22)23-15(13)10-12/h7-8,10-11,19H,2-6,9H2,1H3,(H,20,21)
InChIKeyXVFAGNFJHSJWSO-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.97
Rot. Bonds8

About 6-[ethyl-(4-hydroxy-2-oxochromen-7-yl)amino]hexanoic acid

6-[ethyl-(4-hydroxy-2-oxochromen-7-yl)amino]hexanoic acid (PubChem CID 87314574) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 6-[ethyl-(4-hydroxy-2-oxochromen-7-yl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[ethyl-(4-hydroxy-2-oxochromen-7-yl)amino]hexanoic acid
PubChem CID87314574
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name6-[ethyl-(4-hydroxy-2-oxochromen-7-yl)amino]hexanoic acid
SMILESCCN(CCCCCC(=O)O)c1ccc2c(O)cc(=O)oc2c1
InChIInChI=1S/C17H21NO5/c1-2-18(9-5-3-4-6-16(20)21)12-7-8-13-14(19)11-17(22)23-15(13)10-12/h7-8,10-11,19H,2-6,9H2,1H3,(H,20,21)
InChIKeyXVFAGNFJHSJWSO-UHFFFAOYSA-N
XLogP2.97
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[ethyl-(4-hydroxy-2-oxochromen-7-yl)amino]hexanoic 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

7-(dibutylamino)-4-methylchromen-2-one
CID 57354868
6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide
CID 135222076
4-(N-ethyl-3-hydroxyanilino)butanoic acid
CID 103275044
4-(N-ethylanilino)butanoic acid
CID 11390560
4-aminobutanoic acid;4-hydroxychromen-2-one
CID 139345020
sodium;7-(diethylamino)-4-methylchromen-2-one;hydride;sulfuric acid
CID 174050797
2-[7-(dimethylamino)-2-oxochromen-4-yl]acetic acid
CID 2762622
S-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] propanethioate
CID 164525235
12-[7-(diethylamino)-2-oxochromene-3-carbonyl]oxydodecanoic acid
CID 118604108
7-(diethylamino)-4-methylchromen-2-one sulfate
CID 23622381
7-(diethylamino)-4-[4-(hydroxymethyl)phenyl]chromen-2-one
CID 72546247
4-(N-ethyl-4-formylanilino)butanoic acid
CID 22561269

Frequently Asked Questions

What is the IUPAC name of 6-[ethyl-(4-hydroxy-2-oxochromen-7-yl)amino]hexanoic acid?
The IUPAC name of 6-[ethyl-(4-hydroxy-2-oxochromen-7-yl)amino]hexanoic acid (CID 87314574) is 6-[ethyl-(4-hydroxy-2-oxochromen-7-yl)amino]hexanoic acid.
What is the SMILES notation for 6-[ethyl-(4-hydroxy-2-oxochromen-7-yl)amino]hexanoic acid?
The canonical SMILES for 6-[ethyl-(4-hydroxy-2-oxochromen-7-yl)amino]hexanoic acid is CCN(CCCCCC(=O)O)c1ccc2c(O)cc(=O)oc2c1.
What is the InChIKey of 6-[ethyl-(4-hydroxy-2-oxochromen-7-yl)amino]hexanoic acid?
The InChIKey is XVFAGNFJHSJWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-2-18(9-5-3-4-6-16(20)21)12-7-8-13-14(19)11-17(22)23-15(13)10-12/h7-8,10-11,19H,2-6,9H2,1H3,(H,20,21).
What are the key properties of 6-[ethyl-(4-hydroxy-2-oxochromen-7-yl)amino]hexanoic acid?
6-[ethyl-(4-hydroxy-2-oxochromen-7-yl)amino]hexanoic acid has a molecular weight of 319.36 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[ethyl-(4-hydroxy-2-oxochromen-7-yl)amino]hexanoic acid is sourced from PubChem (CID 87314574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).