(3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate

C22H15NO6 — CID 2630197

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H15NO6/c1-13-10-15(6-8-18(13)23(26)27)22(25)28-12-16-11-20(24)29-19-9-7-14-4-2-3-5-17(14)21(16)19/h2-11H,12H2,1H3
InChIKeyLVDNUJDZGXQGPM-UHFFFAOYSA-N
MW389.36 g/mol
LogP4.52
Rot. Bonds4

About (3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate

(3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate (PubChem CID 2630197) has the molecular formula C22H15NO6 and a molecular weight of 389.36 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate
PubChem CID2630197
Molecular FormulaC22H15NO6
Molecular Weight389.36 g/mol
Exact Mass389.09
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H15NO6/c1-13-10-15(6-8-18(13)23(26)27)22(25)28-12-16-11-20(24)29-19-9-7-14-4-2-3-5-17(14)21(16)19/h2-11H,12H2,1H3
InChIKeyLVDNUJDZGXQGPM-UHFFFAOYSA-N
XLogP4.52
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 54.52
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
CID 2628394
(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 2630195
(3-oxobenzo[f]chromen-1-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 3970399
(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate
CID 4985700
(3-oxobenzo[f]chromen-1-yl)methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2093887
(3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate
CID 4802726
(3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate
CID 3956996
(3-oxobenzo[f]chromen-1-yl)methyl 2-chloro-5-nitrobenzoate
CID 2631148
(3-oxobenzo[f]chromen-1-yl)methyl 3-methylsulfonylbenzoate
CID 2528551
(3-oxobenzo[f]chromen-1-yl)methyl 3-methoxy-4-propoxybenzoate
CID 5239294
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-amino-3-nitrobenzoate
CID 7891148
(3-oxobenzo[f]chromen-1-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954620

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate (CID 2630197) is (3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)ccc1[N+](=O)[O-].
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate?
The InChIKey is LVDNUJDZGXQGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO6/c1-13-10-15(6-8-18(13)23(26)27)22(25)28-12-16-11-20(24)29-19-9-7-14-4-2-3-5-17(14)21(16)19/h2-11H,12H2,1H3.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate?
(3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate has a molecular weight of 389.36 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 2630197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).