3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl acetate

C41H36N2O3 — CID 20605378

IUPAC3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl acetate
SMILESCC(=O)OCCCOc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C41H36N2O3/c1-32(44)45-30-11-31-46-41-28-26-40(27-29-41)43(37-16-9-4-10-17-37)39-24-20-34(21-25-39)33-18-22-38(23-19-33)42(35-12-5-2-6-13-35)36-14-7-3-8-15-36/h2-10,12-29H,11,30-31H2,1H3
InChIKeyBBDFPTZCOBJQMH-UHFFFAOYSA-N
MW604.75 g/mol
LogP10.63
Rot. Bonds12

About 3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl acetate

3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl acetate (PubChem CID 20605378) has the molecular formula C41H36N2O3 and a molecular weight of 604.75 g/mol. Its IUPAC name is 3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl acetate.

Molecular Properties

Compound Name3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl acetate
PubChem CID20605378
Molecular FormulaC41H36N2O3
Molecular Weight604.75 g/mol
Exact Mass604.27
IUPAC Name3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl acetate
SMILESCC(=O)OCCCOc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C41H36N2O3/c1-32(44)45-30-11-31-46-41-28-26-40(27-29-41)43(37-16-9-4-10-17-37)39-24-20-34(21-25-39)33-18-22-38(23-19-33)42(35-12-5-2-6-13-35)36-14-7-3-8-15-36/h2-10,12-29H,11,30-31H2,1H3
InChIKeyBBDFPTZCOBJQMH-UHFFFAOYSA-N
XLogP10.63
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

2-(4-phenylphenoxy)ethyl acetate
CID 101023594
N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline
CID 21311051
[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl] acetate
CID 163460715
2-[4-(N-[4-[4-(N-[4-(carboxymethoxy)phenyl]anilino)phenyl]phenyl]anilino)phenoxy]acetic acid
CID 102587627
4-methoxy-N-[4-[3-[4-(N-(4-methoxyphenyl)anilino)phenoxy]propoxy]phenyl]-N-phenylaniline
CID 18996741
[4-[4-(N-[4-[4-(acetyloxymethyl)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]methyl acetate
CID 14669999
3-[4-[N-[4-methyl-3-[4-(4-phenylphenyl)phenyl]phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate
CID 135253996
4-[4-(N-[4-(2-hydroxyethoxy)phenyl]anilino)phenyl]benzaldehyde
CID 20580224
2-butoxyethyl acetate;2-phenoxyethyl acetate
CID 159790412
N-(4-butoxyphenyl)-4-methoxy-N-phenylaniline
CID 18996772
acetic acid;butoxybenzene
CID 162338086
4-(N-phenylanilino)butyl acetate
CID 2782353

Frequently Asked Questions

What is the IUPAC name of 3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl acetate?
The IUPAC name of 3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl acetate (CID 20605378) is 3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl acetate.
What is the SMILES notation for 3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl acetate?
The canonical SMILES for 3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl acetate is 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 acetate?
The InChIKey is BBDFPTZCOBJQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N2O3/c1-32(44)45-30-11-31-46-41-28-26-40(27-29-41)43(37-16-9-4-10-17-37)39-24-20-34(21-25-39)33-18-22-38(23-19-33)42(35-12-5-2-6-13-35)36-14-7-3-8-15-36/h2-10,12-29H,11,30-31H2,1H3.
What are the key properties of 3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl acetate?
3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl acetate has a molecular weight of 604.75 g/mol, XLogP of 10.63, 12 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 acetate is sourced from PubChem (CID 20605378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).