[4-amino-3-(4-methoxybenzoyl)-2,5,6-triphenylphenyl]-(4-methoxyphenyl)methanone

C40H31NO4 — CID 134924399

IUPAC[4-amino-3-(4-methoxybenzoyl)-2,5,6-triphenylphenyl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2c(N)c(-c3ccccc3)c(-c3ccccc3)c(C(=O)c3ccc(OC)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C40H31NO4/c1-44-31-22-18-29(19-23-31)39(42)36-33(26-12-6-3-7-13-26)35(28-16-10-5-11-17-28)38(41)37(34(36)27-14-8-4-9-15-27)40(43)30-20-24-32(45-2)25-21-30/h3-25H,41H2,1-2H3
InChIKeySQPZAPXUMUAEEU-UHFFFAOYSA-N
MW589.69 g/mol
LogP8.75
Rot. Bonds9

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

[4-amino-3-(4-methoxybenzoyl)-2,5,6-triphenylphenyl]-(4-methoxyphenyl)methanone (PubChem CID 134924399) has the molecular formula C40H31NO4 and a molecular weight of 589.69 g/mol. Its IUPAC name is [4-amino-3-(4-methoxybenzoyl)-2,5,6-triphenylphenyl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-amino-3-(4-methoxybenzoyl)-2,5,6-triphenylphenyl]-(4-methoxyphenyl)methanone
PubChem CID134924399
Molecular FormulaC40H31NO4
Molecular Weight589.69 g/mol
Exact Mass589.23
IUPAC Name[4-amino-3-(4-methoxybenzoyl)-2,5,6-triphenylphenyl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2c(N)c(-c3ccccc3)c(-c3ccccc3)c(C(=O)c3ccc(OC)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C40H31NO4/c1-44-31-22-18-29(19-23-31)39(42)36-33(26-12-6-3-7-13-26)35(28-16-10-5-11-17-28)38(41)37(34(36)27-14-8-4-9-15-27)40(43)30-20-24-32(45-2)25-21-30/h3-25H,41H2,1-2H3
InChIKeySQPZAPXUMUAEEU-UHFFFAOYSA-N
XLogP8.75
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methoxybenzoyl)-2,5,6-triphenylphenyl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4-amino-3-(4-methoxybenzoyl)-2,5,6-triphenylphenyl]-(4-methoxyphenyl)methanone (CID 134924399) is [4-amino-3-(4-methoxybenzoyl)-2,5,6-triphenylphenyl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4-amino-3-(4-methoxybenzoyl)-2,5,6-triphenylphenyl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4-amino-3-(4-methoxybenzoyl)-2,5,6-triphenylphenyl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2c(N)c(-c3ccccc3)c(-c3ccccc3)c(C(=O)c3ccc(OC)cc3)c2-c2ccccc2)cc1.
What is the InChIKey of [4-amino-3-(4-methoxybenzoyl)-2,5,6-triphenylphenyl]-(4-methoxyphenyl)methanone?
The InChIKey is SQPZAPXUMUAEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31NO4/c1-44-31-22-18-29(19-23-31)39(42)36-33(26-12-6-3-7-13-26)35(28-16-10-5-11-17-28)38(41)37(34(36)27-14-8-4-9-15-27)40(43)30-20-24-32(45-2)25-21-30/h3-25H,41H2,1-2H3.
What are the key properties of [4-amino-3-(4-methoxybenzoyl)-2,5,6-triphenylphenyl]-(4-methoxyphenyl)methanone?
[4-amino-3-(4-methoxybenzoyl)-2,5,6-triphenylphenyl]-(4-methoxyphenyl)methanone has a molecular weight of 589.69 g/mol, XLogP of 8.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(4-methoxybenzoyl)-2,5,6-triphenylphenyl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 134924399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).