[3-amino-4-(2-phenylphenoxy)phenyl]-[4-amino-3-(2-phenylphenoxy)phenyl]methanone

C37H28N2O3 — CID 22598632

IUPAC[3-amino-4-(2-phenylphenoxy)phenyl]-[4-amino-3-(2-phenylphenoxy)phenyl]methanone
SMILESNc1cc(C(=O)c2ccc(N)c(Oc3ccccc3-c3ccccc3)c2)ccc1Oc1ccccc1-c1ccccc1
InChIInChI=1S/C37H28N2O3/c38-31-21-19-28(24-36(31)42-34-18-10-8-16-30(34)26-13-5-2-6-14-26)37(40)27-20-22-35(32(39)23-27)41-33-17-9-7-15-29(33)25-11-3-1-4-12-25/h1-24H,38-39H2
InChIKeyXWIIZKRAEDQDMN-UHFFFAOYSA-N
MW548.64 g/mol
LogP9.00
Rot. Bonds8

About [3-amino-4-(2-phenylphenoxy)phenyl]-[4-amino-3-(2-phenylphenoxy)phenyl]methanone

[3-amino-4-(2-phenylphenoxy)phenyl]-[4-amino-3-(2-phenylphenoxy)phenyl]methanone (PubChem CID 22598632) has the molecular formula C37H28N2O3 and a molecular weight of 548.64 g/mol. Its IUPAC name is [3-amino-4-(2-phenylphenoxy)phenyl]-[4-amino-3-(2-phenylphenoxy)phenyl]methanone.

Molecular Properties

Compound Name[3-amino-4-(2-phenylphenoxy)phenyl]-[4-amino-3-(2-phenylphenoxy)phenyl]methanone
PubChem CID22598632
Molecular FormulaC37H28N2O3
Molecular Weight548.64 g/mol
Exact Mass548.21
IUPAC Name[3-amino-4-(2-phenylphenoxy)phenyl]-[4-amino-3-(2-phenylphenoxy)phenyl]methanone
SMILESNc1cc(C(=O)c2ccc(N)c(Oc3ccccc3-c3ccccc3)c2)ccc1Oc1ccccc1-c1ccccc1
InChIInChI=1S/C37H28N2O3/c38-31-21-19-28(24-36(31)42-34-18-10-8-16-30(34)26-13-5-2-6-14-26)37(40)27-20-22-35(32(39)23-27)41-33-17-9-7-15-29(33)25-11-3-1-4-12-25/h1-24H,38-39H2
InChIKeyXWIIZKRAEDQDMN-UHFFFAOYSA-N
XLogP9.00
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-amino-4-(4-phenylphenoxy)benzoyl]phenyl]-[3-amino-4-(4-phenylphenoxy)phenyl]methanone
CID 139806354
4-(2-aminophenoxy)-3-methoxybenzoic acid
CID 69280746
3-amino-4-[2-(2-hydroxyethyl)phenoxy]benzoic acid
CID 107713832
2-amino-4-(2-phenylphenoxy)benzoic acid
CID 175030921
3-amino-4-(2-tert-butylphenoxy)benzoic acid
CID 63423267
3-amino-4-(2-chlorophenoxy)benzamide
CID 43382705
1-(3-amino-4-phenoxyphenyl)ethanone
CID 82128259
[2-(2,4-diaminophenoxy)phenyl]-phenylmethanone
CID 159196325
6-(2-phenylphenoxy)pyridine-3-carboxylic acid
CID 43825428
3-amino-4-naphthalen-1-yloxybenzamide
CID 43448527
(4-amino-3-methylphenyl)-(4-phenylphenyl)methanone
CID 91678510
[4-[4-[4-[4-(4-methylbenzoyl)phenoxy]-3-phenylphenyl]-2-phenylphenoxy]phenyl]-(4-methylphenyl)methanone
CID 59847031

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(2-phenylphenoxy)phenyl]-[4-amino-3-(2-phenylphenoxy)phenyl]methanone?
The IUPAC name of [3-amino-4-(2-phenylphenoxy)phenyl]-[4-amino-3-(2-phenylphenoxy)phenyl]methanone (CID 22598632) is [3-amino-4-(2-phenylphenoxy)phenyl]-[4-amino-3-(2-phenylphenoxy)phenyl]methanone.
What is the SMILES notation for [3-amino-4-(2-phenylphenoxy)phenyl]-[4-amino-3-(2-phenylphenoxy)phenyl]methanone?
The canonical SMILES for [3-amino-4-(2-phenylphenoxy)phenyl]-[4-amino-3-(2-phenylphenoxy)phenyl]methanone is Nc1cc(C(=O)c2ccc(N)c(Oc3ccccc3-c3ccccc3)c2)ccc1Oc1ccccc1-c1ccccc1.
What is the InChIKey of [3-amino-4-(2-phenylphenoxy)phenyl]-[4-amino-3-(2-phenylphenoxy)phenyl]methanone?
The InChIKey is XWIIZKRAEDQDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N2O3/c38-31-21-19-28(24-36(31)42-34-18-10-8-16-30(34)26-13-5-2-6-14-26)37(40)27-20-22-35(32(39)23-27)41-33-17-9-7-15-29(33)25-11-3-1-4-12-25/h1-24H,38-39H2.
What are the key properties of [3-amino-4-(2-phenylphenoxy)phenyl]-[4-amino-3-(2-phenylphenoxy)phenyl]methanone?
[3-amino-4-(2-phenylphenoxy)phenyl]-[4-amino-3-(2-phenylphenoxy)phenyl]methanone has a molecular weight of 548.64 g/mol, XLogP of 9.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(2-phenylphenoxy)phenyl]-[4-amino-3-(2-phenylphenoxy)phenyl]methanone is sourced from PubChem (CID 22598632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).