[5-amino-4-chloro-2,3-bis(2-methoxybenzoyl)-6-methylphenyl]-(2-methoxyphenyl)methanone

C31H26ClNO6 — CID 88784643

IUPAC[5-amino-4-chloro-2,3-bis(2-methoxybenzoyl)-6-methylphenyl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)c1c(C)c(N)c(Cl)c(C(=O)c2ccccc2OC)c1C(=O)c1ccccc1OC
InChIInChI=1S/C31H26ClNO6/c1-17-24(29(34)18-11-5-8-14-21(18)37-2)25(30(35)19-12-6-9-15-22(19)38-3)26(27(32)28(17)33)31(36)20-13-7-10-16-23(20)39-4/h5-16H,33H2,1-4H3
InChIKeyRYEMDVMALOQFGE-UHFFFAOYSA-N
MW544.00 g/mol
LogP5.95
Rot. Bonds9

About [5-amino-4-chloro-2,3-bis(2-methoxybenzoyl)-6-methylphenyl]-(2-methoxyphenyl)methanone

[5-amino-4-chloro-2,3-bis(2-methoxybenzoyl)-6-methylphenyl]-(2-methoxyphenyl)methanone (PubChem CID 88784643) has the molecular formula C31H26ClNO6 and a molecular weight of 544.00 g/mol. Its IUPAC name is [5-amino-4-chloro-2,3-bis(2-methoxybenzoyl)-6-methylphenyl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-amino-4-chloro-2,3-bis(2-methoxybenzoyl)-6-methylphenyl]-(2-methoxyphenyl)methanone
PubChem CID88784643
Molecular FormulaC31H26ClNO6
Molecular Weight544.00 g/mol
Exact Mass543.14
IUPAC Name[5-amino-4-chloro-2,3-bis(2-methoxybenzoyl)-6-methylphenyl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)c1c(C)c(N)c(Cl)c(C(=O)c2ccccc2OC)c1C(=O)c1ccccc1OC
InChIInChI=1S/C31H26ClNO6/c1-17-24(29(34)18-11-5-8-14-21(18)37-2)25(30(35)19-12-6-9-15-22(19)38-3)26(27(32)28(17)33)31(36)20-13-7-10-16-23(20)39-4/h5-16H,33H2,1-4H3
InChIKeyRYEMDVMALOQFGE-UHFFFAOYSA-N
XLogP5.95
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.00
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-amino-4-chloro-2,3-bis(2-methoxybenzoyl)-6-methylphenyl]-(2-methoxyphenyl)methanone?
The IUPAC name of [5-amino-4-chloro-2,3-bis(2-methoxybenzoyl)-6-methylphenyl]-(2-methoxyphenyl)methanone (CID 88784643) is [5-amino-4-chloro-2,3-bis(2-methoxybenzoyl)-6-methylphenyl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [5-amino-4-chloro-2,3-bis(2-methoxybenzoyl)-6-methylphenyl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [5-amino-4-chloro-2,3-bis(2-methoxybenzoyl)-6-methylphenyl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)c1c(C)c(N)c(Cl)c(C(=O)c2ccccc2OC)c1C(=O)c1ccccc1OC.
What is the InChIKey of [5-amino-4-chloro-2,3-bis(2-methoxybenzoyl)-6-methylphenyl]-(2-methoxyphenyl)methanone?
The InChIKey is RYEMDVMALOQFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClNO6/c1-17-24(29(34)18-11-5-8-14-21(18)37-2)25(30(35)19-12-6-9-15-22(19)38-3)26(27(32)28(17)33)31(36)20-13-7-10-16-23(20)39-4/h5-16H,33H2,1-4H3.
What are the key properties of [5-amino-4-chloro-2,3-bis(2-methoxybenzoyl)-6-methylphenyl]-(2-methoxyphenyl)methanone?
[5-amino-4-chloro-2,3-bis(2-methoxybenzoyl)-6-methylphenyl]-(2-methoxyphenyl)methanone has a molecular weight of 544.00 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-chloro-2,3-bis(2-methoxybenzoyl)-6-methylphenyl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 88784643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).