(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-amino-3-phenylpropanoate

C21H21NO4 — CID 21180115

IUPAC(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-amino-3-phenylpropanoate
SMILESCCc1cc2c(C)cc(=O)oc2cc1OC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C21H21NO4/c1-3-15-11-16-13(2)9-20(23)25-19(16)12-18(15)26-21(24)17(22)10-14-7-5-4-6-8-14/h4-9,11-12,17H,3,10,22H2,1-2H3
InChIKeyXEFNZNLOWPKWQW-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.14
Rot. Bonds5

About (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-amino-3-phenylpropanoate

(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-amino-3-phenylpropanoate (PubChem CID 21180115) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-amino-3-phenylpropanoate
PubChem CID21180115
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-amino-3-phenylpropanoate
SMILESCCc1cc2c(C)cc(=O)oc2cc1OC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C21H21NO4/c1-3-15-11-16-13(2)9-20(23)25-19(16)12-18(15)26-21(24)17(22)10-14-7-5-4-6-8-14/h4-9,11-12,17H,3,10,22H2,1-2H3
InChIKeyXEFNZNLOWPKWQW-UHFFFAOYSA-N
XLogP3.14
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-amino-3-phenylpropanoate 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

(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(2-phenoxyethoxy)acetate
CID 55757164
(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(3,4-dimethoxyphenyl)acetate
CID 55380662
(2S)-2-[[2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid
CID 981826
methyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanoylamino]-3-phenylpropanoate
CID 56723795
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7954012
6-ethyl-4-methyl-7-pentoxychromen-2-one
CID 86046228
7-(ethoxymethoxy)-6-ethyl-4-methylchromen-2-one
CID 11777481
7-diethoxyphosphinothioyloxy-6-ethyl-4-methylchromen-2-one
CID 10618237
(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3836734
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
(2,3,4,5,6-pentafluorophenyl) (2S)-2-amino-3-phenylpropanoate
CID 87471483
2-(4-methyl-2-oxochromen-7-yl)oxy-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7967936

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-amino-3-phenylpropanoate?
The IUPAC name of (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-amino-3-phenylpropanoate (CID 21180115) is (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-amino-3-phenylpropanoate.
What is the SMILES notation for (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-amino-3-phenylpropanoate?
The canonical SMILES for (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-amino-3-phenylpropanoate is CCc1cc2c(C)cc(=O)oc2cc1OC(=O)C(N)Cc1ccccc1.
What is the InChIKey of (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-amino-3-phenylpropanoate?
The InChIKey is XEFNZNLOWPKWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-3-15-11-16-13(2)9-20(23)25-19(16)12-18(15)26-21(24)17(22)10-14-7-5-4-6-8-14/h4-9,11-12,17H,3,10,22H2,1-2H3.
What are the key properties of (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-amino-3-phenylpropanoate?
(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-amino-3-phenylpropanoate has a molecular weight of 351.40 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-amino-3-phenylpropanoate is sourced from PubChem (CID 21180115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).