(3-oxobenzo[f]chromen-1-yl)methyl 2-(4-chloro-3-nitrobenzoyl)benzoate

C28H16ClNO7 — CID 2093887

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESO=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C28H16ClNO7/c29-22-11-9-17(13-23(22)30(34)35)27(32)20-7-3-4-8-21(20)28(33)36-15-18-14-25(31)37-24-12-10-16-5-1-2-6-19(16)26(18)24/h1-14H,15H2
InChIKeyDADWEYCXEZGXEX-UHFFFAOYSA-N
MW513.89 g/mol
LogP6.10
Rot. Bonds6

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

(3-oxobenzo[f]chromen-1-yl)methyl 2-(4-chloro-3-nitrobenzoyl)benzoate (PubChem CID 2093887) has the molecular formula C28H16ClNO7 and a molecular weight of 513.89 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 2-(4-chloro-3-nitrobenzoyl)benzoate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
PubChem CID2093887
Molecular FormulaC28H16ClNO7
Molecular Weight513.89 g/mol
Exact Mass513.06
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESO=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C28H16ClNO7/c29-22-11-9-17(13-23(22)30(34)35)27(32)20-7-3-4-8-21(20)28(33)36-15-18-14-25(31)37-24-12-10-16-5-1-2-6-19(16)26(18)24/h1-14H,15H2
InChIKeyDADWEYCXEZGXEX-UHFFFAOYSA-N
XLogP6.10
TPSA116.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.89
LogP ≤ 56.10
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(3-oxobenzo[f]chromen-1-yl)methyl 2-chloro-5-nitrobenzoate
CID 2631148
(3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate
CID 2630197
methyl 5-[[2-(4-chloro-3-nitrobenzoyl)benzoyl]oxymethyl]furan-2-carboxylate
CID 2616792
(3-oxobenzo[f]chromen-1-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 3970399
(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
CID 2628394
(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate
CID 4985700
[2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 23882207
(3-oxobenzo[f]chromen-1-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2462653
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-chloro-2-nitrobenzoate
CID 7851945
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2616869
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 16624732
(3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate
CID 4802726

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 2-(4-chloro-3-nitrobenzoyl)benzoate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 2-(4-chloro-3-nitrobenzoyl)benzoate (CID 2093887) is (3-oxobenzo[f]chromen-1-yl)methyl 2-(4-chloro-3-nitrobenzoyl)benzoate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 2-(4-chloro-3-nitrobenzoyl)benzoate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 2-(4-chloro-3-nitrobenzoyl)benzoate is O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 2-(4-chloro-3-nitrobenzoyl)benzoate?
The InChIKey is DADWEYCXEZGXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16ClNO7/c29-22-11-9-17(13-23(22)30(34)35)27(32)20-7-3-4-8-21(20)28(33)36-15-18-14-25(31)37-24-12-10-16-5-1-2-6-19(16)26(18)24/h1-14H,15H2.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 2-(4-chloro-3-nitrobenzoyl)benzoate?
(3-oxobenzo[f]chromen-1-yl)methyl 2-(4-chloro-3-nitrobenzoyl)benzoate has a molecular weight of 513.89 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 2-(4-chloro-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 2093887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).