1-[4-[4-[4-[4-(1-hydroxyethoxy)-N-(3-methylphenyl)anilino]phenyl]-N-(3-methylphenyl)anilino]phenoxy]ethanol

C42H40N2O4 — CID 71095176

IUPAC1-[4-[4-[4-[4-(1-hydroxyethoxy)-N-(3-methylphenyl)anilino]phenyl]-N-(3-methylphenyl)anilino]phenoxy]ethanol
SMILESCc1cccc(N(c2ccc(OC(C)O)cc2)c2ccc(-c3ccc(N(c4ccc(OC(C)O)cc4)c4cccc(C)c4)cc3)cc2)c1
InChIInChI=1S/C42H40N2O4/c1-29-7-5-9-39(27-29)43(37-19-23-41(24-20-37)47-31(3)45)35-15-11-33(12-16-35)34-13-17-36(18-14-34)44(40-10-6-8-30(2)28-40)38-21-25-42(26-22-38)48-32(4)46/h5-28,31-32,45-46H,1-4H3
InChIKeyXZFFYOCTPPUPBY-UHFFFAOYSA-N
MW636.79 g/mol
LogP10.34
Rot. Bonds11

About 1-[4-[4-[4-[4-(1-hydroxyethoxy)-N-(3-methylphenyl)anilino]phenyl]-N-(3-methylphenyl)anilino]phenoxy]ethanol

1-[4-[4-[4-[4-(1-hydroxyethoxy)-N-(3-methylphenyl)anilino]phenyl]-N-(3-methylphenyl)anilino]phenoxy]ethanol (PubChem CID 71095176) has the molecular formula C42H40N2O4 and a molecular weight of 636.79 g/mol. Its IUPAC name is 1-[4-[4-[4-[4-(1-hydroxyethoxy)-N-(3-methylphenyl)anilino]phenyl]-N-(3-methylphenyl)anilino]phenoxy]ethanol.

Molecular Properties

Compound Name1-[4-[4-[4-[4-(1-hydroxyethoxy)-N-(3-methylphenyl)anilino]phenyl]-N-(3-methylphenyl)anilino]phenoxy]ethanol
PubChem CID71095176
Molecular FormulaC42H40N2O4
Molecular Weight636.79 g/mol
Exact Mass636.30
IUPAC Name1-[4-[4-[4-[4-(1-hydroxyethoxy)-N-(3-methylphenyl)anilino]phenyl]-N-(3-methylphenyl)anilino]phenoxy]ethanol
SMILESCc1cccc(N(c2ccc(OC(C)O)cc2)c2ccc(-c3ccc(N(c4ccc(OC(C)O)cc4)c4cccc(C)c4)cc3)cc2)c1
InChIInChI=1S/C42H40N2O4/c1-29-7-5-9-39(27-29)43(37-19-23-41(24-20-37)47-31(3)45)35-15-11-33(12-16-35)34-13-17-36(18-14-34)44(40-10-6-8-30(2)28-40)38-21-25-42(26-22-38)48-32(4)46/h5-28,31-32,45-46H,1-4H3
InChIKeyXZFFYOCTPPUPBY-UHFFFAOYSA-N
XLogP10.34
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.79
LogP ≤ 510.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[4-[4-[4-[4-(1-hydroxyethoxy)-N-(3-methylphenyl)anilino]phenyl]-N-(3-methylphenyl)anilino]phenoxy]ethanol with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-(N-[4-(1-hydroxyethoxy)phenyl]-4-methylanilino)phenoxy]ethanol
CID 71095103
1-[4-(N-[4-(1-hydroxyethoxy)phenyl]-4-phenylanilino)phenoxy]ethanol
CID 71095144
2,2-dimethyl-1-[4-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenoxy]butan-1-ol
CID 59561163
1-[4-(N-[4-(1-hydroxyethoxy)phenyl]anilino)phenoxy]ethanol
CID 71095161
3-methyl-N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-N-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 58711214
3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-[4-[N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 100923468
3-methyl-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
CID 21349180
1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine
CID 20734413
methanethiol;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 144536774
methane;3-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 158674972
3-methyl-N-[4-[4-(N-(3-methylphenyl)-4-propan-2-ylanilino)phenyl]phenyl]-N-phenylaniline
CID 121295792
[4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate
CID 59832794

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[4-(1-hydroxyethoxy)-N-(3-methylphenyl)anilino]phenyl]-N-(3-methylphenyl)anilino]phenoxy]ethanol?
The IUPAC name of 1-[4-[4-[4-[4-(1-hydroxyethoxy)-N-(3-methylphenyl)anilino]phenyl]-N-(3-methylphenyl)anilino]phenoxy]ethanol (CID 71095176) is 1-[4-[4-[4-[4-(1-hydroxyethoxy)-N-(3-methylphenyl)anilino]phenyl]-N-(3-methylphenyl)anilino]phenoxy]ethanol.
What is the SMILES notation for 1-[4-[4-[4-[4-(1-hydroxyethoxy)-N-(3-methylphenyl)anilino]phenyl]-N-(3-methylphenyl)anilino]phenoxy]ethanol?
The canonical SMILES for 1-[4-[4-[4-[4-(1-hydroxyethoxy)-N-(3-methylphenyl)anilino]phenyl]-N-(3-methylphenyl)anilino]phenoxy]ethanol is Cc1cccc(N(c2ccc(OC(C)O)cc2)c2ccc(-c3ccc(N(c4ccc(OC(C)O)cc4)c4cccc(C)c4)cc3)cc2)c1.
What is the InChIKey of 1-[4-[4-[4-[4-(1-hydroxyethoxy)-N-(3-methylphenyl)anilino]phenyl]-N-(3-methylphenyl)anilino]phenoxy]ethanol?
The InChIKey is XZFFYOCTPPUPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N2O4/c1-29-7-5-9-39(27-29)43(37-19-23-41(24-20-37)47-31(3)45)35-15-11-33(12-16-35)34-13-17-36(18-14-34)44(40-10-6-8-30(2)28-40)38-21-25-42(26-22-38)48-32(4)46/h5-28,31-32,45-46H,1-4H3.
What are the key properties of 1-[4-[4-[4-[4-(1-hydroxyethoxy)-N-(3-methylphenyl)anilino]phenyl]-N-(3-methylphenyl)anilino]phenoxy]ethanol?
1-[4-[4-[4-[4-(1-hydroxyethoxy)-N-(3-methylphenyl)anilino]phenyl]-N-(3-methylphenyl)anilino]phenoxy]ethanol has a molecular weight of 636.79 g/mol, XLogP of 10.34, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[4-(1-hydroxyethoxy)-N-(3-methylphenyl)anilino]phenyl]-N-(3-methylphenyl)anilino]phenoxy]ethanol is sourced from PubChem (CID 71095176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).