[3-[3-amino-4-(4-phenylphenoxy)benzoyl]phenyl]-[3-amino-4-(4-phenylphenoxy)phenyl]methanone

C44H32N2O4 — CID 139806354

IUPAC[3-[3-amino-4-(4-phenylphenoxy)benzoyl]phenyl]-[3-amino-4-(4-phenylphenoxy)phenyl]methanone
SMILESNc1cc(C(=O)c2cccc(C(=O)c3ccc(Oc4ccc(-c5ccccc5)cc4)c(N)c3)c2)ccc1Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C44H32N2O4/c45-39-27-35(18-24-41(39)49-37-20-14-31(15-21-37)29-8-3-1-4-9-29)43(47)33-12-7-13-34(26-33)44(48)36-19-25-42(40(46)28-36)50-38-22-16-32(17-23-38)30-10-5-2-6-11-30/h1-28H,45-46H2
InChIKeyLASNPFZBIBAFCA-UHFFFAOYSA-N
MW652.75 g/mol
LogP10.23
Rot. Bonds10

About [3-[3-amino-4-(4-phenylphenoxy)benzoyl]phenyl]-[3-amino-4-(4-phenylphenoxy)phenyl]methanone

[3-[3-amino-4-(4-phenylphenoxy)benzoyl]phenyl]-[3-amino-4-(4-phenylphenoxy)phenyl]methanone (PubChem CID 139806354) has the molecular formula C44H32N2O4 and a molecular weight of 652.75 g/mol. Its IUPAC name is [3-[3-amino-4-(4-phenylphenoxy)benzoyl]phenyl]-[3-amino-4-(4-phenylphenoxy)phenyl]methanone.

Molecular Properties

Compound Name[3-[3-amino-4-(4-phenylphenoxy)benzoyl]phenyl]-[3-amino-4-(4-phenylphenoxy)phenyl]methanone
PubChem CID139806354
Molecular FormulaC44H32N2O4
Molecular Weight652.75 g/mol
Exact Mass652.24
IUPAC Name[3-[3-amino-4-(4-phenylphenoxy)benzoyl]phenyl]-[3-amino-4-(4-phenylphenoxy)phenyl]methanone
SMILESNc1cc(C(=O)c2cccc(C(=O)c3ccc(Oc4ccc(-c5ccccc5)cc4)c(N)c3)c2)ccc1Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C44H32N2O4/c45-39-27-35(18-24-41(39)49-37-20-14-31(15-21-37)29-8-3-1-4-9-29)43(47)33-12-7-13-34(26-33)44(48)36-19-25-42(40(46)28-36)50-38-22-16-32(17-23-38)30-10-5-2-6-11-30/h1-28H,45-46H2
InChIKeyLASNPFZBIBAFCA-UHFFFAOYSA-N
XLogP10.23
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.75
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-phenylbenzoyl)phenyl]-(4-phenylphenyl)methanone
CID 19009361
3-amino-4-(4-carboxyphenoxy)benzoic acid
CID 54426236
1-(3-amino-4-phenoxyphenyl)ethanone
CID 82128259
bis[3-amino-4-(4-propan-2-ylphenoxy)phenyl]methanone
CID 139784246
[3-amino-4-(2-phenylphenoxy)phenyl]-[4-amino-3-(2-phenylphenoxy)phenyl]methanone
CID 22598632
[4-[2-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 175364335
(4-phenoxyphenyl)-[4-(4-phenoxyphenyl)phenyl]methanone
CID 134445747
[4-[4-[4-[4-(4-methylbenzoyl)phenoxy]-3-phenylphenyl]-2-phenylphenoxy]phenyl]-(4-methylphenyl)methanone
CID 59847031
[4-[4-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 14669951
phenyl-(4-phenylphenyl)methanone
CID 155775877
(4-methoxyphenyl)-[4-(4-phenylphenoxy)phenyl]methanone
CID 146206951
bis[4-(2-phenoxyphenoxy)phenyl]methanone
CID 19849453

Frequently Asked Questions

What is the IUPAC name of [3-[3-amino-4-(4-phenylphenoxy)benzoyl]phenyl]-[3-amino-4-(4-phenylphenoxy)phenyl]methanone?
The IUPAC name of [3-[3-amino-4-(4-phenylphenoxy)benzoyl]phenyl]-[3-amino-4-(4-phenylphenoxy)phenyl]methanone (CID 139806354) is [3-[3-amino-4-(4-phenylphenoxy)benzoyl]phenyl]-[3-amino-4-(4-phenylphenoxy)phenyl]methanone.
What is the SMILES notation for [3-[3-amino-4-(4-phenylphenoxy)benzoyl]phenyl]-[3-amino-4-(4-phenylphenoxy)phenyl]methanone?
The canonical SMILES for [3-[3-amino-4-(4-phenylphenoxy)benzoyl]phenyl]-[3-amino-4-(4-phenylphenoxy)phenyl]methanone is Nc1cc(C(=O)c2cccc(C(=O)c3ccc(Oc4ccc(-c5ccccc5)cc4)c(N)c3)c2)ccc1Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [3-[3-amino-4-(4-phenylphenoxy)benzoyl]phenyl]-[3-amino-4-(4-phenylphenoxy)phenyl]methanone?
The InChIKey is LASNPFZBIBAFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2O4/c45-39-27-35(18-24-41(39)49-37-20-14-31(15-21-37)29-8-3-1-4-9-29)43(47)33-12-7-13-34(26-33)44(48)36-19-25-42(40(46)28-36)50-38-22-16-32(17-23-38)30-10-5-2-6-11-30/h1-28H,45-46H2.
What are the key properties of [3-[3-amino-4-(4-phenylphenoxy)benzoyl]phenyl]-[3-amino-4-(4-phenylphenoxy)phenyl]methanone?
[3-[3-amino-4-(4-phenylphenoxy)benzoyl]phenyl]-[3-amino-4-(4-phenylphenoxy)phenyl]methanone has a molecular weight of 652.75 g/mol, XLogP of 10.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-amino-4-(4-phenylphenoxy)benzoyl]phenyl]-[3-amino-4-(4-phenylphenoxy)phenyl]methanone is sourced from PubChem (CID 139806354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).