[2-[2-[(2-oxochromene-3-carbonyl)amino]ethylcarbamoyl]phenyl] acetate

C21H18N2O6 — CID 6612133

IUPAC[2-[2-[(2-oxochromene-3-carbonyl)amino]ethylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)NCCNC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H18N2O6/c1-13(24)28-18-9-5-3-7-15(18)19(25)22-10-11-23-20(26)16-12-14-6-2-4-8-17(14)29-21(16)27/h2-9,12H,10-11H2,1H3,(H,22,25)(H,23,26)
InChIKeyAFRNKGPONBTJDD-UHFFFAOYSA-N
MW394.38 g/mol
LogP1.88
Rot. Bonds6

About [2-[2-[(2-oxochromene-3-carbonyl)amino]ethylcarbamoyl]phenyl] acetate

[2-[2-[(2-oxochromene-3-carbonyl)amino]ethylcarbamoyl]phenyl] acetate (PubChem CID 6612133) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is [2-[2-[(2-oxochromene-3-carbonyl)amino]ethylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[2-[(2-oxochromene-3-carbonyl)amino]ethylcarbamoyl]phenyl] acetate
PubChem CID6612133
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name[2-[2-[(2-oxochromene-3-carbonyl)amino]ethylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)NCCNC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H18N2O6/c1-13(24)28-18-9-5-3-7-15(18)19(25)22-10-11-23-20(26)16-12-14-6-2-4-8-17(14)29-21(16)27/h2-9,12H,10-11H2,1H3,(H,22,25)(H,23,26)
InChIKeyAFRNKGPONBTJDD-UHFFFAOYSA-N
XLogP1.88
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[2-[(2-oxochromene-3-carbonyl)amino]ethylcarbamoyl]phenyl] acetate 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

N-[2-(2-fluorophenoxy)ethyl]-2-oxochromene-3-carboxamide
CID 18113602
N-(2-naphthalen-1-yloxyethyl)-2-oxochromene-3-carboxamide
CID 19174708
2-oxo-N-pent-3-ynylchromene-3-carboxamide
CID 115977302
2-oxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]chromene-3-carboxamide
CID 56742375
N-[2-(2-hydroxypropylamino)ethyl]-2-oxochromene-3-carboxamide
CID 104593757
N-[3-(dimethylamino)-3-oxopropyl]-2-oxochromene-3-carboxamide
CID 91954791
N-[2-(4-fluorophenyl)ethyl]-2-oxochromene-3-carboxamide
CID 1244317
N-(2,2-dimethylpropyl)-2-oxochromene-3-carboxamide
CID 110473782
N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-2-oxochromene-3-carboxamide
CID 33430522
N-[2-methoxy-2-(2-methoxyphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 90598012
methyl N-(2-oxochromene-3-carbonyl)carbamate
CID 901757
N-[2-(furan-2-yl)ethyl]-2-oxochromene-3-carboxamide
CID 110745473

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2-oxochromene-3-carbonyl)amino]ethylcarbamoyl]phenyl] acetate?
The IUPAC name of [2-[2-[(2-oxochromene-3-carbonyl)amino]ethylcarbamoyl]phenyl] acetate (CID 6612133) is [2-[2-[(2-oxochromene-3-carbonyl)amino]ethylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[2-[(2-oxochromene-3-carbonyl)amino]ethylcarbamoyl]phenyl] acetate?
The canonical SMILES for [2-[2-[(2-oxochromene-3-carbonyl)amino]ethylcarbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)NCCNC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of [2-[2-[(2-oxochromene-3-carbonyl)amino]ethylcarbamoyl]phenyl] acetate?
The InChIKey is AFRNKGPONBTJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-13(24)28-18-9-5-3-7-15(18)19(25)22-10-11-23-20(26)16-12-14-6-2-4-8-17(14)29-21(16)27/h2-9,12H,10-11H2,1H3,(H,22,25)(H,23,26).
What are the key properties of [2-[2-[(2-oxochromene-3-carbonyl)amino]ethylcarbamoyl]phenyl] acetate?
[2-[2-[(2-oxochromene-3-carbonyl)amino]ethylcarbamoyl]phenyl] acetate has a molecular weight of 394.38 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2-oxochromene-3-carbonyl)amino]ethylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 6612133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).