3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl prop-2-enoate

C42H36N2O3 — CID 20605379

IUPAC3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C42H36N2O3/c1-2-42(45)47-32-12-31-46-41-29-27-40(28-30-41)44(37-17-10-5-11-18-37)39-25-21-34(22-26-39)33-19-23-38(24-20-33)43(35-13-6-3-7-14-35)36-15-8-4-9-16-36/h2-11,13-30H,1,12,31-32H2
InChIKeyXKQWBCLXXUFRDX-UHFFFAOYSA-N
MW616.76 g/mol
LogP10.79
Rot. Bonds13

About 3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl prop-2-enoate

3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl prop-2-enoate (PubChem CID 20605379) has the molecular formula C42H36N2O3 and a molecular weight of 616.76 g/mol. Its IUPAC name is 3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl prop-2-enoate
PubChem CID20605379
Molecular FormulaC42H36N2O3
Molecular Weight616.76 g/mol
Exact Mass616.27
IUPAC Name3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C42H36N2O3/c1-2-42(45)47-32-12-31-46-41-29-27-40(28-30-41)44(37-17-10-5-11-18-37)39-25-21-34(22-26-39)33-19-23-38(24-20-33)43(35-13-6-3-7-14-35)36-15-8-4-9-16-36/h2-11,13-30H,1,12,31-32H2
InChIKeyXKQWBCLXXUFRDX-UHFFFAOYSA-N
XLogP10.79
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.76
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl prop-2-enoate?
The IUPAC name of 3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl prop-2-enoate (CID 20605379) is 3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl prop-2-enoate.
What is the SMILES notation for 3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl prop-2-enoate?
The canonical SMILES for 3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl prop-2-enoate is C=CC(=O)OCCCOc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl prop-2-enoate?
The InChIKey is XKQWBCLXXUFRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N2O3/c1-2-42(45)47-32-12-31-46-41-29-27-40(28-30-41)44(37-17-10-5-11-18-37)39-25-21-34(22-26-39)33-19-23-38(24-20-33)43(35-13-6-3-7-14-35)36-15-8-4-9-16-36/h2-11,13-30H,1,12,31-32H2.
What are the key properties of 3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl prop-2-enoate?
3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl prop-2-enoate has a molecular weight of 616.76 g/mol, XLogP of 10.79, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl prop-2-enoate is sourced from PubChem (CID 20605379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).