[4-amino-3-benzoyl-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-phenylmethanone

C39H29NO3 — CID 134924403

IUPAC[4-amino-3-benzoyl-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-phenylmethanone
SMILESCOc1ccc(-c2c(N)c(C(=O)c3ccccc3)c(-c3ccccc3)c(C(=O)c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C39H29NO3/c1-43-31-24-22-28(23-25-31)34-32(26-14-6-2-7-15-26)35(38(41)29-18-10-4-11-19-29)33(27-16-8-3-9-17-27)36(37(34)40)39(42)30-20-12-5-13-21-30/h2-25H,40H2,1H3
InChIKeyIITBPYGDCDAPTK-UHFFFAOYSA-N
MW559.67 g/mol
LogP8.74
Rot. Bonds8

About [4-amino-3-benzoyl-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-phenylmethanone

[4-amino-3-benzoyl-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-phenylmethanone (PubChem CID 134924403) has the molecular formula C39H29NO3 and a molecular weight of 559.67 g/mol. Its IUPAC name is [4-amino-3-benzoyl-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-amino-3-benzoyl-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-phenylmethanone
PubChem CID134924403
Molecular FormulaC39H29NO3
Molecular Weight559.67 g/mol
Exact Mass559.21
IUPAC Name[4-amino-3-benzoyl-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-phenylmethanone
SMILESCOc1ccc(-c2c(N)c(C(=O)c3ccccc3)c(-c3ccccc3)c(C(=O)c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C39H29NO3/c1-43-31-24-22-28(23-25-31)34-32(26-14-6-2-7-15-26)35(38(41)29-18-10-4-11-19-29)33(27-16-8-3-9-17-27)36(37(34)40)39(42)30-20-12-5-13-21-30/h2-25H,40H2,1H3
InChIKeyIITBPYGDCDAPTK-UHFFFAOYSA-N
XLogP8.74
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 58.74
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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Related Compounds

[4-Amino-3-(4-methoxybenzoyl)-2,5,6-triphenylphenyl]-(4-methoxyphenyl)methanone
CID 134924399
[4-Amino-3-(4-chlorobenzoyl)-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-(4-chlorophenyl)methanone
CID 134924404
[4-Amino-3-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-(4-methoxyphenyl)methanone
CID 134924490
5-Amino-6-(p-methoxybenzoyl)-naphthalene
CID 67495113
2-Amino-5-(4-ethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde
CID 87086430
2-Amino-5-(4-methoxyphenyl)-4,6-diphenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid
CID 145193725
N-[5-(4-methoxyphenyl)-4-methyl-2-phenylphenyl]benzamide
CID 71406119
N-[5-(4-methoxyphenyl)-4-methyl-2-(4-methylphenyl)phenyl]benzamide
CID 86100829
1-(4-{2-[4-Amino-3-(4'-octyloxybiphenyl-4-carbonyl)-phenyl]vinyl}phenyl)ethanone
CID 100961971
Methyl 10-amino-6-methoxyphenanthrene-9-carboxylate
CID 101485605
Methyl 1-amino-3-(4-methoxynaphthalen-1-yl)naphthalene-2-carboxylate
CID 102334359
Ethyl 1-amino-7-methoxy-3-phenylnaphthalene-2-carboxylate
CID 102334362

Frequently Asked Questions

What is the IUPAC name of [4-amino-3-benzoyl-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-phenylmethanone?
The IUPAC name of [4-amino-3-benzoyl-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-phenylmethanone (CID 134924403) is [4-amino-3-benzoyl-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-phenylmethanone.
What is the SMILES notation for [4-amino-3-benzoyl-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-phenylmethanone?
The canonical SMILES for [4-amino-3-benzoyl-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-phenylmethanone is COc1ccc(-c2c(N)c(C(=O)c3ccccc3)c(-c3ccccc3)c(C(=O)c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of [4-amino-3-benzoyl-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-phenylmethanone?
The InChIKey is IITBPYGDCDAPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29NO3/c1-43-31-24-22-28(23-25-31)34-32(26-14-6-2-7-15-26)35(38(41)29-18-10-4-11-19-29)33(27-16-8-3-9-17-27)36(37(34)40)39(42)30-20-12-5-13-21-30/h2-25H,40H2,1H3.
What are the key properties of [4-amino-3-benzoyl-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-phenylmethanone?
[4-amino-3-benzoyl-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-phenylmethanone has a molecular weight of 559.67 g/mol, XLogP of 8.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-benzoyl-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-phenylmethanone is sourced from PubChem (CID 134924403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).