(7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate

C19H13F2NO5 — CID 46816359

IUPAC(7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate
SMILESCC(=O)Nc1ccc2c(COC(=O)c3ccc(F)c(F)c3)cc(=O)oc2c1
InChIInChI=1S/C19H13F2NO5/c1-10(23)22-13-3-4-14-12(7-18(24)27-17(14)8-13)9-26-19(25)11-2-5-15(20)16(21)6-11/h2-8H,9H2,1H3,(H,22,23)
InChIKeyDEPPPMPVQPHZRX-UHFFFAOYSA-N
MW373.31 g/mol
LogP3.39
Rot. Bonds4

About (7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate

(7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate (PubChem CID 46816359) has the molecular formula C19H13F2NO5 and a molecular weight of 373.31 g/mol. Its IUPAC name is (7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate.

Molecular Properties

Compound Name(7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate
PubChem CID46816359
Molecular FormulaC19H13F2NO5
Molecular Weight373.31 g/mol
Exact Mass373.08
IUPAC Name(7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate
SMILESCC(=O)Nc1ccc2c(COC(=O)c3ccc(F)c(F)c3)cc(=O)oc2c1
InChIInChI=1S/C19H13F2NO5/c1-10(23)22-13-3-4-14-12(7-18(24)27-17(14)8-13)9-26-19(25)11-2-5-15(20)16(21)6-11/h2-8H,9H2,1H3,(H,22,23)
InChIKeyDEPPPMPVQPHZRX-UHFFFAOYSA-N
XLogP3.39
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.31
LogP ≤ 53.39
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-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate
CID 46790353
(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidobenzoate
CID 2582002
(7-acetamido-2-oxochromen-4-yl)methyl 2-bromo-5-fluorobenzoate
CID 16565840
(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 18076997
(7-acetamido-2-oxochromen-4-yl)methyl 3-(2-methylpropoxy)benzoate
CID 46806207
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
CID 7775602
(7-acetamido-2-oxochromen-4-yl)methyl 5-sulfamoylfuran-2-carboxylate
CID 55643841
(7-acetamido-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 55394614
(7-acetamido-2-oxochromen-4-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 4781177
(7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate
CID 8702528
(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 42920985
(7-acetamido-2-oxochromen-4-yl)methyl 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 46789290

Frequently Asked Questions

What is the IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate?
The IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate (CID 46816359) is (7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate.
What is the SMILES notation for (7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate?
The canonical SMILES for (7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate is CC(=O)Nc1ccc2c(COC(=O)c3ccc(F)c(F)c3)cc(=O)oc2c1.
What is the InChIKey of (7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate?
The InChIKey is DEPPPMPVQPHZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2NO5/c1-10(23)22-13-3-4-14-12(7-18(24)27-17(14)8-13)9-26-19(25)11-2-5-15(20)16(21)6-11/h2-8H,9H2,1H3,(H,22,23).
What are the key properties of (7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate?
(7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate has a molecular weight of 373.31 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate is sourced from PubChem (CID 46816359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).