6-chloro-1'-(4,5-dimethoxy-2-nitrobenzoyl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one

C23H23ClN2O7 — CID 108735224

IUPAC6-chloro-1'-(4,5-dimethoxy-2-nitrobenzoyl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)c(C)cc2O3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H23ClN2O7/c1-13-8-19-15(9-16(13)24)18(27)12-23(33-19)4-6-25(7-5-23)22(28)14-10-20(31-2)21(32-3)11-17(14)26(29)30/h8-11H,4-7,12H2,1-3H3
InChIKeyDTGRCOXTXNAUFU-UHFFFAOYSA-N
MW474.90 g/mol
LogP4.21
Rot. Bonds4

About 6-chloro-1'-(4,5-dimethoxy-2-nitrobenzoyl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one

6-chloro-1'-(4,5-dimethoxy-2-nitrobenzoyl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108735224) has the molecular formula C23H23ClN2O7 and a molecular weight of 474.90 g/mol. Its IUPAC name is 6-chloro-1'-(4,5-dimethoxy-2-nitrobenzoyl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-chloro-1'-(4,5-dimethoxy-2-nitrobenzoyl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108735224
Molecular FormulaC23H23ClN2O7
Molecular Weight474.90 g/mol
Exact Mass474.12
IUPAC Name6-chloro-1'-(4,5-dimethoxy-2-nitrobenzoyl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)c(C)cc2O3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H23ClN2O7/c1-13-8-19-15(9-16(13)24)18(27)12-23(33-19)4-6-25(7-5-23)22(28)14-10-20(31-2)21(32-3)11-17(14)26(29)30/h8-11H,4-7,12H2,1-3H3
InChIKeyDTGRCOXTXNAUFU-UHFFFAOYSA-N
XLogP4.21
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-methyl-1'-(2-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735233
6-chloro-1'-(3,4-dimethoxybenzoyl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758412
6-chloro-7-methyl-1'-(pyridine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735231
6-chloro-7-methyl-1'-(3-methylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735213
1'-(4-chloro-2-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734313
6-chloro-1'-(4-chloro-2-nitrobenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726234
6-chloro-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735099
6-chloro-8-methyl-1'-(2-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726134
1'-(4-chlorobenzoyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 44769674
6-chloro-1'-(2-methoxy-5-methylphenyl)sulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108781901
6-chloro-7-methyl-1'-(3-phenoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735196
6-chloro-1'-[4-(4-methoxyphenoxy)butanoyl]-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758509

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1'-(4,5-dimethoxy-2-nitrobenzoyl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-chloro-1'-(4,5-dimethoxy-2-nitrobenzoyl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108735224) is 6-chloro-1'-(4,5-dimethoxy-2-nitrobenzoyl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-chloro-1'-(4,5-dimethoxy-2-nitrobenzoyl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-chloro-1'-(4,5-dimethoxy-2-nitrobenzoyl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one is COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)c(C)cc2O3)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 6-chloro-1'-(4,5-dimethoxy-2-nitrobenzoyl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is DTGRCOXTXNAUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O7/c1-13-8-19-15(9-16(13)24)18(27)12-23(33-19)4-6-25(7-5-23)22(28)14-10-20(31-2)21(32-3)11-17(14)26(29)30/h8-11H,4-7,12H2,1-3H3.
What are the key properties of 6-chloro-1'-(4,5-dimethoxy-2-nitrobenzoyl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
6-chloro-1'-(4,5-dimethoxy-2-nitrobenzoyl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 474.90 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1'-(4,5-dimethoxy-2-nitrobenzoyl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108735224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).