(3-oxobenzo[f]chromen-1-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate

C24H16N2O5 — CID 7808243

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate
SMILESN#CCC(=O)Nc1ccc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc1
InChIInChI=1S/C24H16N2O5/c25-12-11-21(27)26-18-8-5-16(6-9-18)24(29)30-14-17-13-22(28)31-20-10-7-15-3-1-2-4-19(15)23(17)20/h1-10,13H,11,14H2,(H,26,27)
InChIKeyURIJTDJDMKRJTC-UHFFFAOYSA-N
MW412.40 g/mol
LogP4.16
Rot. Bonds5

About (3-oxobenzo[f]chromen-1-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate

(3-oxobenzo[f]chromen-1-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 7808243) has the molecular formula C24H16N2O5 and a molecular weight of 412.40 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID7808243
Molecular FormulaC24H16N2O5
Molecular Weight412.40 g/mol
Exact Mass412.11
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate
SMILESN#CCC(=O)Nc1ccc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc1
InChIInChI=1S/C24H16N2O5/c25-12-11-21(27)26-18-8-5-16(6-9-18)24(29)30-14-17-13-22(28)31-20-10-7-15-3-1-2-4-19(15)23(17)20/h1-10,13H,11,14H2,(H,26,27)
InChIKeyURIJTDJDMKRJTC-UHFFFAOYSA-N
XLogP4.16
TPSA109.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate
CID 4802726
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate
CID 7808287
(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
CID 2628394
(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate
CID 4985700
(3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate
CID 3956996
methyl 4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzoate
CID 2495651
(3-oxobenzo[f]chromen-1-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2462653
(3-oxobenzo[f]chromen-1-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2116758
(3-oxobenzo[f]chromen-1-yl)methyl 3-methylsulfonylbenzoate
CID 2528551
(3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate
CID 2630197
(3-oxobenzo[f]chromen-1-yl)methyl 3-methoxy-4-propoxybenzoate
CID 5239294
(3-oxobenzo[f]chromen-1-yl)methyl 1H-indole-2-carboxylate
CID 7722908

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate (CID 7808243) is (3-oxobenzo[f]chromen-1-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate is N#CCC(=O)Nc1ccc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc1.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is URIJTDJDMKRJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O5/c25-12-11-21(27)26-18-8-5-16(6-9-18)24(29)30-14-17-13-22(28)31-20-10-7-15-3-1-2-4-19(15)23(17)20/h1-10,13H,11,14H2,(H,26,27).
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate?
(3-oxobenzo[f]chromen-1-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 412.40 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 7808243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).