ethyl 3-(4-chloro-2-nitrobenzoyl)-2,4-dioxo-6-phenylcyclohexane-1-carboxylate

C22H18ClNO7 — CID 19898289

IUPACethyl 3-(4-chloro-2-nitrobenzoyl)-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(=O)C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(=O)CC1c1ccccc1
InChIInChI=1S/C22H18ClNO7/c1-2-31-22(28)18-15(12-6-4-3-5-7-12)11-17(25)19(21(18)27)20(26)14-9-8-13(23)10-16(14)24(29)30/h3-10,15,18-19H,2,11H2,1H3
InChIKeyLNNXOKJZMSGEAH-UHFFFAOYSA-N
MW443.84 g/mol
LogP3.55
Rot. Bonds6

About ethyl 3-(4-chloro-2-nitrobenzoyl)-2,4-dioxo-6-phenylcyclohexane-1-carboxylate

ethyl 3-(4-chloro-2-nitrobenzoyl)-2,4-dioxo-6-phenylcyclohexane-1-carboxylate (PubChem CID 19898289) has the molecular formula C22H18ClNO7 and a molecular weight of 443.84 g/mol. Its IUPAC name is ethyl 3-(4-chloro-2-nitrobenzoyl)-2,4-dioxo-6-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chloro-2-nitrobenzoyl)-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
PubChem CID19898289
Molecular FormulaC22H18ClNO7
Molecular Weight443.84 g/mol
Exact Mass443.08
IUPAC Nameethyl 3-(4-chloro-2-nitrobenzoyl)-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(=O)C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(=O)CC1c1ccccc1
InChIInChI=1S/C22H18ClNO7/c1-2-31-22(28)18-15(12-6-4-3-5-7-12)11-17(25)19(21(18)27)20(26)14-9-8-13(23)10-16(14)24(29)30/h3-10,15,18-19H,2,11H2,1H3
InChIKeyLNNXOKJZMSGEAH-UHFFFAOYSA-N
XLogP3.55
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.84
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-chloro-2-nitrobenzoyl)-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate
CID 19372398
ethyl 4-(4-chloroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 42600183
2-(4-chloro-2-nitrobenzoyl)-4-(2,4-dioxocycloheptyl)cycloheptane-1,3-dione
CID 54420836
ethyl (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 7411054
ethyl 6-(3-chlorophenyl)-4-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 10982243
3-(4-chloro-2-nitrobenzoyl)-1-methyl-6-(4-methylsulfanylphenyl)piperidine-2,4-dione
CID 19898214
ethyl 4-(4-chlorophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate
CID 3736836
3-(4-chloro-2-nitrobenzoyl)-1,5,5-trimethylpiperidine-2,4-dione
CID 19898156
ethyl (1S,4R,6R)-4-(4-chlorophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate
CID 6579319
ethyl 2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate
CID 68606018
methyl (1R,3R,6S)-3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
CID 98173141
ethyl N-[(4-chloro-2-nitrophenyl)methyl]carbamate
CID 71325587

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chloro-2-nitrobenzoyl)-2,4-dioxo-6-phenylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-(4-chloro-2-nitrobenzoyl)-2,4-dioxo-6-phenylcyclohexane-1-carboxylate (CID 19898289) is ethyl 3-(4-chloro-2-nitrobenzoyl)-2,4-dioxo-6-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-chloro-2-nitrobenzoyl)-2,4-dioxo-6-phenylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-(4-chloro-2-nitrobenzoyl)-2,4-dioxo-6-phenylcyclohexane-1-carboxylate is CCOC(=O)C1C(=O)C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(=O)CC1c1ccccc1.
What is the InChIKey of ethyl 3-(4-chloro-2-nitrobenzoyl)-2,4-dioxo-6-phenylcyclohexane-1-carboxylate?
The InChIKey is LNNXOKJZMSGEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO7/c1-2-31-22(28)18-15(12-6-4-3-5-7-12)11-17(25)19(21(18)27)20(26)14-9-8-13(23)10-16(14)24(29)30/h3-10,15,18-19H,2,11H2,1H3.
What are the key properties of ethyl 3-(4-chloro-2-nitrobenzoyl)-2,4-dioxo-6-phenylcyclohexane-1-carboxylate?
ethyl 3-(4-chloro-2-nitrobenzoyl)-2,4-dioxo-6-phenylcyclohexane-1-carboxylate has a molecular weight of 443.84 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chloro-2-nitrobenzoyl)-2,4-dioxo-6-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 19898289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).