ethyl 4-[(7-methyl-2-oxochromene-4-carbonyl)amino]benzoate

C20H17NO5 — CID 10247360

IUPACethyl 4-[(7-methyl-2-oxochromene-4-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc(=O)oc3cc(C)ccc23)cc1
InChIInChI=1S/C20H17NO5/c1-3-25-20(24)13-5-7-14(8-6-13)21-19(23)16-11-18(22)26-17-10-12(2)4-9-15(16)17/h4-11H,3H2,1-2H3,(H,21,23)
InChIKeyAMONFLUIHOZBKG-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.53
Rot. Bonds4

About ethyl 4-[(7-methyl-2-oxochromene-4-carbonyl)amino]benzoate

ethyl 4-[(7-methyl-2-oxochromene-4-carbonyl)amino]benzoate (PubChem CID 10247360) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is ethyl 4-[(7-methyl-2-oxochromene-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(7-methyl-2-oxochromene-4-carbonyl)amino]benzoate
PubChem CID10247360
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Nameethyl 4-[(7-methyl-2-oxochromene-4-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc(=O)oc3cc(C)ccc23)cc1
InChIInChI=1S/C20H17NO5/c1-3-25-20(24)13-5-7-14(8-6-13)21-19(23)16-11-18(22)26-17-10-12(2)4-9-15(16)17/h4-11H,3H2,1-2H3,(H,21,23)
InChIKeyAMONFLUIHOZBKG-UHFFFAOYSA-N
XLogP3.53
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]chromene-4-carboxamide
CID 10020572
(7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate
CID 2628144
ethyl 4-[(4-oxochromene-3-carbonyl)amino]benzoate
CID 2332762
ethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4258890
(7-methyl-2-oxochromen-4-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 3662243
7-methyl-2-oxochromene-4-carboxylic acid
CID 12820478
ethyl 4-[(2-hydroxybenzoyl)amino]benzoate
CID 5274015
ethyl 4-[(2-methyl-1,3-benzoxazole-5-carbonyl)amino]benzoate
CID 110388051
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
CID 7775602
ethyl 4-[[2-(4-methyl-2-oxochromen-6-yl)oxyacetyl]amino]benzoate
CID 1329212
(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidobenzoate
CID 2582002
ethyl 4-[(2-methyl-1H-pyrrole-3-carbonyl)amino]benzoate
CID 110695822

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(7-methyl-2-oxochromene-4-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(7-methyl-2-oxochromene-4-carbonyl)amino]benzoate (CID 10247360) is ethyl 4-[(7-methyl-2-oxochromene-4-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(7-methyl-2-oxochromene-4-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(7-methyl-2-oxochromene-4-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cc(=O)oc3cc(C)ccc23)cc1.
What is the InChIKey of ethyl 4-[(7-methyl-2-oxochromene-4-carbonyl)amino]benzoate?
The InChIKey is AMONFLUIHOZBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-3-25-20(24)13-5-7-14(8-6-13)21-19(23)16-11-18(22)26-17-10-12(2)4-9-15(16)17/h4-11H,3H2,1-2H3,(H,21,23).
What are the key properties of ethyl 4-[(7-methyl-2-oxochromene-4-carbonyl)amino]benzoate?
ethyl 4-[(7-methyl-2-oxochromene-4-carbonyl)amino]benzoate has a molecular weight of 351.36 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(7-methyl-2-oxochromene-4-carbonyl)amino]benzoate is sourced from PubChem (CID 10247360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).