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

C27H24N2O6 — CID 3970399

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCC1CCN(c2ccc(C(=O)OCc3cc(=O)oc4ccc5ccccc5c34)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C27H24N2O6/c1-17-10-12-28(13-11-17)22-8-6-19(14-23(22)29(32)33)27(31)34-16-20-15-25(30)35-24-9-7-18-4-2-3-5-21(18)26(20)24/h2-9,14-15,17H,10-13,16H2,1H3
InChIKeyCQVQGZIKJRGUPD-UHFFFAOYSA-N
MW472.50 g/mol
LogP5.45
Rot. Bonds5

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

(3-oxobenzo[f]chromen-1-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate (PubChem CID 3970399) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
PubChem CID3970399
Molecular FormulaC27H24N2O6
Molecular Weight472.50 g/mol
Exact Mass472.16
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCC1CCN(c2ccc(C(=O)OCc3cc(=O)oc4ccc5ccccc5c34)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C27H24N2O6/c1-17-10-12-28(13-11-17)22-8-6-19(14-23(22)29(32)33)27(31)34-16-20-15-25(30)35-24-9-7-18-4-2-3-5-21(18)26(20)24/h2-9,14-15,17H,10-13,16H2,1H3
InChIKeyCQVQGZIKJRGUPD-UHFFFAOYSA-N
XLogP5.45
TPSA102.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.50
LogP ≤ 55.45
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 3-methyl-4-nitrobenzoate
CID 2630197
[4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880101
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 43023491
(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
CID 2628394
(3-oxobenzo[f]chromen-1-yl)methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2093887
(7-methoxy-2-oxochromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 3651225
[2-(2-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 7376560
(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate
CID 4985700
[2-(1H-indol-3-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 4528151
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 3558902
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 5001156
(7-ethyl-2-oxochromen-4-yl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794261

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate (CID 3970399) is (3-oxobenzo[f]chromen-1-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate is CC1CCN(c2ccc(C(=O)OCc3cc(=O)oc4ccc5ccccc5c34)cc2[N+](=O)[O-])CC1.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
The InChIKey is CQVQGZIKJRGUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O6/c1-17-10-12-28(13-11-17)22-8-6-19(14-23(22)29(32)33)27(31)34-16-20-15-25(30)35-24-9-7-18-4-2-3-5-21(18)26(20)24/h2-9,14-15,17H,10-13,16H2,1H3.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?
(3-oxobenzo[f]chromen-1-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate has a molecular weight of 472.50 g/mol, XLogP of 5.45, 5 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 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 3970399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).