(3,4-dichlorophenyl)-[1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]methanone

C23H21Cl2NO4 — CID 55956890

IUPAC(3,4-dichlorophenyl)-[1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]methanone
SMILESCOc1ccc2oc(C(=O)N3CCC(C(=O)c4ccc(Cl)c(Cl)c4)CC3)c(C)c2c1
InChIInChI=1S/C23H21Cl2NO4/c1-13-17-12-16(29-2)4-6-20(17)30-22(13)23(28)26-9-7-14(8-10-26)21(27)15-3-5-18(24)19(25)11-15/h3-6,11-12,14H,7-10H2,1-2H3
InChIKeyFQEAASKWTUQZEL-UHFFFAOYSA-N
MW446.33 g/mol
LogP5.79
Rot. Bonds4

About (3,4-dichlorophenyl)-[1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]methanone

(3,4-dichlorophenyl)-[1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]methanone (PubChem CID 55956890) has the molecular formula C23H21Cl2NO4 and a molecular weight of 446.33 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]methanone
PubChem CID55956890
Molecular FormulaC23H21Cl2NO4
Molecular Weight446.33 g/mol
Exact Mass445.08
IUPAC Name(3,4-dichlorophenyl)-[1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]methanone
SMILESCOc1ccc2oc(C(=O)N3CCC(C(=O)c4ccc(Cl)c(Cl)c4)CC3)c(C)c2c1
InChIInChI=1S/C23H21Cl2NO4/c1-13-17-12-16(29-2)4-6-20(17)30-22(13)23(28)26-9-7-14(8-10-26)21(27)15-3-5-18(24)19(25)11-15/h3-6,11-12,14H,7-10H2,1-2H3
InChIKeyFQEAASKWTUQZEL-UHFFFAOYSA-N
XLogP5.79
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3,4-dichlorophenyl)-[1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]methanone with MolForge

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Related Compounds

N-(5-bromo-2-pyridinyl)-1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidine-4-carboxamide
CID 55932274
(3,4-dichlorophenyl)-[1-(6-methoxy-1H-indole-2-carbonyl)piperidin-4-yl]methanone
CID 55957029
(2,4-dimethoxyphenyl)-[4-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]methanone
CID 55904204
(5-methoxy-3-methyl-1-benzofuran-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 86862268
(5-methoxy-3-methyl-1-benzofuran-2-yl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 8502431
(5-methoxy-3-methyl-1-benzofuran-2-yl)-[(2R)-2-methylpiperidin-1-yl]methanone
CID 8502430
(3,4-dichlorophenyl)-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]methanone
CID 51123065
[4-(4-fluorophenyl)piperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 9077758
(6-methoxy-3-methyl-1-benzofuran-2-yl)-(4-pyridin-4-yloxypiperidin-1-yl)methanone
CID 70738903
[1-(2-chlorobenzoyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 25473798
(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9077186
ethyl 1-[2-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 4019132

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]methanone (CID 55956890) is (3,4-dichlorophenyl)-[1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]methanone is COc1ccc2oc(C(=O)N3CCC(C(=O)c4ccc(Cl)c(Cl)c4)CC3)c(C)c2c1.
What is the InChIKey of (3,4-dichlorophenyl)-[1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]methanone?
The InChIKey is FQEAASKWTUQZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO4/c1-13-17-12-16(29-2)4-6-20(17)30-22(13)23(28)26-9-7-14(8-10-26)21(27)15-3-5-18(24)19(25)11-15/h3-6,11-12,14H,7-10H2,1-2H3.
What are the key properties of (3,4-dichlorophenyl)-[1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]methanone?
(3,4-dichlorophenyl)-[1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]methanone has a molecular weight of 446.33 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 55956890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).