(8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chloro-2-nitrobenzoate

C19H12ClNO7 — CID 1190032

IUPAC(8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chloro-2-nitrobenzoate
SMILESCC(=O)c1c(OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])ccc2c(C)cc(=O)oc12
InChIInChI=1S/C19H12ClNO7/c1-9-7-16(23)28-18-12(9)5-6-15(17(18)10(2)22)27-19(24)13-4-3-11(20)8-14(13)21(25)26/h3-8H,1-2H3
InChIKeyJZMIBUKZWGPHFL-UHFFFAOYSA-N
MW401.76 g/mol
LogP4.08
Rot. Bonds4

About (8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chloro-2-nitrobenzoate

(8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chloro-2-nitrobenzoate (PubChem CID 1190032) has the molecular formula C19H12ClNO7 and a molecular weight of 401.76 g/mol. Its IUPAC name is (8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name(8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chloro-2-nitrobenzoate
PubChem CID1190032
Molecular FormulaC19H12ClNO7
Molecular Weight401.76 g/mol
Exact Mass401.03
IUPAC Name(8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chloro-2-nitrobenzoate
SMILESCC(=O)c1c(OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])ccc2c(C)cc(=O)oc12
InChIInChI=1S/C19H12ClNO7/c1-9-7-16(23)28-18-12(9)5-6-15(17(18)10(2)22)27-19(24)13-4-3-11(20)8-14(13)21(25)26/h3-8H,1-2H3
InChIKeyJZMIBUKZWGPHFL-UHFFFAOYSA-N
XLogP4.08
TPSA116.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.76
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chloro-2-nitrobenzoate?
The IUPAC name of (8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chloro-2-nitrobenzoate (CID 1190032) is (8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chloro-2-nitrobenzoate.
What is the SMILES notation for (8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chloro-2-nitrobenzoate?
The canonical SMILES for (8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chloro-2-nitrobenzoate is CC(=O)c1c(OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])ccc2c(C)cc(=O)oc12.
What is the InChIKey of (8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chloro-2-nitrobenzoate?
The InChIKey is JZMIBUKZWGPHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClNO7/c1-9-7-16(23)28-18-12(9)5-6-15(17(18)10(2)22)27-19(24)13-4-3-11(20)8-14(13)21(25)26/h3-8H,1-2H3.
What are the key properties of (8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chloro-2-nitrobenzoate?
(8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chloro-2-nitrobenzoate has a molecular weight of 401.76 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 1190032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).