[4-amino-3-(3-chlorobenzoyl)-5-methoxyphenyl]-(4-chlorophenyl)methanone

C21H15Cl2NO3 — CID 18431445

IUPAC[4-amino-3-(3-chlorobenzoyl)-5-methoxyphenyl]-(4-chlorophenyl)methanone
SMILESCOc1cc(C(=O)c2ccc(Cl)cc2)cc(C(=O)c2cccc(Cl)c2)c1N
InChIInChI=1S/C21H15Cl2NO3/c1-27-18-11-14(20(25)12-5-7-15(22)8-6-12)10-17(19(18)24)21(26)13-3-2-4-16(23)9-13/h2-11H,24H2,1H3
InChIKeyQEHGSUBVUUKYHQ-UHFFFAOYSA-N
MW400.26 g/mol
LogP5.05
Rot. Bonds5

About [4-amino-3-(3-chlorobenzoyl)-5-methoxyphenyl]-(4-chlorophenyl)methanone

[4-amino-3-(3-chlorobenzoyl)-5-methoxyphenyl]-(4-chlorophenyl)methanone (PubChem CID 18431445) has the molecular formula C21H15Cl2NO3 and a molecular weight of 400.26 g/mol. Its IUPAC name is [4-amino-3-(3-chlorobenzoyl)-5-methoxyphenyl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-3-(3-chlorobenzoyl)-5-methoxyphenyl]-(4-chlorophenyl)methanone
PubChem CID18431445
Molecular FormulaC21H15Cl2NO3
Molecular Weight400.26 g/mol
Exact Mass399.04
IUPAC Name[4-amino-3-(3-chlorobenzoyl)-5-methoxyphenyl]-(4-chlorophenyl)methanone
SMILESCOc1cc(C(=O)c2ccc(Cl)cc2)cc(C(=O)c2cccc(Cl)c2)c1N
InChIInChI=1S/C21H15Cl2NO3/c1-27-18-11-14(20(25)12-5-7-15(22)8-6-12)10-17(19(18)24)21(26)13-3-2-4-16(23)9-13/h2-11H,24H2,1H3
InChIKeyQEHGSUBVUUKYHQ-UHFFFAOYSA-N
XLogP5.05
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.26
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-3-(3-chlorobenzoyl)-5-methoxyphenyl]-(4-chlorophenyl)methanone?
The IUPAC name of [4-amino-3-(3-chlorobenzoyl)-5-methoxyphenyl]-(4-chlorophenyl)methanone (CID 18431445) is [4-amino-3-(3-chlorobenzoyl)-5-methoxyphenyl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [4-amino-3-(3-chlorobenzoyl)-5-methoxyphenyl]-(4-chlorophenyl)methanone?
The canonical SMILES for [4-amino-3-(3-chlorobenzoyl)-5-methoxyphenyl]-(4-chlorophenyl)methanone is COc1cc(C(=O)c2ccc(Cl)cc2)cc(C(=O)c2cccc(Cl)c2)c1N.
What is the InChIKey of [4-amino-3-(3-chlorobenzoyl)-5-methoxyphenyl]-(4-chlorophenyl)methanone?
The InChIKey is QEHGSUBVUUKYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2NO3/c1-27-18-11-14(20(25)12-5-7-15(22)8-6-12)10-17(19(18)24)21(26)13-3-2-4-16(23)9-13/h2-11H,24H2,1H3.
What are the key properties of [4-amino-3-(3-chlorobenzoyl)-5-methoxyphenyl]-(4-chlorophenyl)methanone?
[4-amino-3-(3-chlorobenzoyl)-5-methoxyphenyl]-(4-chlorophenyl)methanone has a molecular weight of 400.26 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(3-chlorobenzoyl)-5-methoxyphenyl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 18431445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).