(2-oxo-4-propan-2-ylchromen-7-yl) 2-chloro-4-nitrobenzoate

C19H14ClNO6 — CID 8879934

IUPAC(2-oxo-4-propan-2-ylchromen-7-yl) 2-chloro-4-nitrobenzoate
SMILESCC(C)c1cc(=O)oc2cc(OC(=O)c3ccc([N+](=O)[O-])cc3Cl)ccc12
InChIInChI=1S/C19H14ClNO6/c1-10(2)15-9-18(22)27-17-8-12(4-6-13(15)17)26-19(23)14-5-3-11(21(24)25)7-16(14)20/h3-10H,1-2H3
InChIKeyWHVZNKRPGRRSQE-UHFFFAOYSA-N
MW387.78 g/mol
LogP4.70
Rot. Bonds4

About (2-oxo-4-propan-2-ylchromen-7-yl) 2-chloro-4-nitrobenzoate

(2-oxo-4-propan-2-ylchromen-7-yl) 2-chloro-4-nitrobenzoate (PubChem CID 8879934) has the molecular formula C19H14ClNO6 and a molecular weight of 387.78 g/mol. Its IUPAC name is (2-oxo-4-propan-2-ylchromen-7-yl) 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name(2-oxo-4-propan-2-ylchromen-7-yl) 2-chloro-4-nitrobenzoate
PubChem CID8879934
Molecular FormulaC19H14ClNO6
Molecular Weight387.78 g/mol
Exact Mass387.05
IUPAC Name(2-oxo-4-propan-2-ylchromen-7-yl) 2-chloro-4-nitrobenzoate
SMILESCC(C)c1cc(=O)oc2cc(OC(=O)c3ccc([N+](=O)[O-])cc3Cl)ccc12
InChIInChI=1S/C19H14ClNO6/c1-10(2)15-9-18(22)27-17-8-12(4-6-13(15)17)26-19(23)14-5-3-11(21(24)25)7-16(14)20/h3-10H,1-2H3
InChIKeyWHVZNKRPGRRSQE-UHFFFAOYSA-N
XLogP4.70
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.78
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-chloro-4-nitrobenzoate
CID 4680999
(4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate
CID 802470
(4-cyanophenyl) 2-chloro-4-nitrobenzoate
CID 2394827
(3-acetylphenyl) 2-chloro-4-nitrobenzoate
CID 8840189
(3-fluorophenyl) 2-chloro-4-nitrobenzoate
CID 7913748
[4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2,4-dichlorobenzoate
CID 2271814
(4-ethyl-2-oxochromen-7-yl) 3-nitrobenzoate
CID 7925901
(2-oxo-4-propan-2-ylchromen-7-yl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 8879889
(6-carbamimidoylnaphthalen-2-yl) 2-chloro-4-nitrobenzoate
CID 13176915
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-chloro-4-nitrobenzoate
CID 19176314
(2-oxo-4-propylchromen-7-yl) 2-chlorobenzoate
CID 2730629
[(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7312689

Frequently Asked Questions

What is the IUPAC name of (2-oxo-4-propan-2-ylchromen-7-yl) 2-chloro-4-nitrobenzoate?
The IUPAC name of (2-oxo-4-propan-2-ylchromen-7-yl) 2-chloro-4-nitrobenzoate (CID 8879934) is (2-oxo-4-propan-2-ylchromen-7-yl) 2-chloro-4-nitrobenzoate.
What is the SMILES notation for (2-oxo-4-propan-2-ylchromen-7-yl) 2-chloro-4-nitrobenzoate?
The canonical SMILES for (2-oxo-4-propan-2-ylchromen-7-yl) 2-chloro-4-nitrobenzoate is CC(C)c1cc(=O)oc2cc(OC(=O)c3ccc([N+](=O)[O-])cc3Cl)ccc12.
What is the InChIKey of (2-oxo-4-propan-2-ylchromen-7-yl) 2-chloro-4-nitrobenzoate?
The InChIKey is WHVZNKRPGRRSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO6/c1-10(2)15-9-18(22)27-17-8-12(4-6-13(15)17)26-19(23)14-5-3-11(21(24)25)7-16(14)20/h3-10H,1-2H3.
What are the key properties of (2-oxo-4-propan-2-ylchromen-7-yl) 2-chloro-4-nitrobenzoate?
(2-oxo-4-propan-2-ylchromen-7-yl) 2-chloro-4-nitrobenzoate has a molecular weight of 387.78 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-4-propan-2-ylchromen-7-yl) 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 8879934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).