4-[1-[4-(N-(3,4-dimethylphenyl)anilino)phenoxy]-2-(4-hydroxyphenyl)propan-2-yl]phenol

C35H33NO3 — CID 20580185

IUPAC4-[1-[4-(N-(3,4-dimethylphenyl)anilino)phenoxy]-2-(4-hydroxyphenyl)propan-2-yl]phenol
SMILESCc1ccc(N(c2ccccc2)c2ccc(OCC(C)(c3ccc(O)cc3)c3ccc(O)cc3)cc2)cc1C
InChIInChI=1S/C35H33NO3/c1-25-9-14-31(23-26(25)2)36(29-7-5-4-6-8-29)30-15-21-34(22-16-30)39-24-35(3,27-10-17-32(37)18-11-27)28-12-19-33(38)20-13-28/h4-23,37-38H,24H2,1-3H3
InChIKeyNFCMZSVQQQWNKT-UHFFFAOYSA-N
MW515.65 g/mol
LogP8.57
Rot. Bonds8

About 4-[1-[4-(N-(3,4-dimethylphenyl)anilino)phenoxy]-2-(4-hydroxyphenyl)propan-2-yl]phenol

4-[1-[4-(N-(3,4-dimethylphenyl)anilino)phenoxy]-2-(4-hydroxyphenyl)propan-2-yl]phenol (PubChem CID 20580185) has the molecular formula C35H33NO3 and a molecular weight of 515.65 g/mol. Its IUPAC name is 4-[1-[4-(N-(3,4-dimethylphenyl)anilino)phenoxy]-2-(4-hydroxyphenyl)propan-2-yl]phenol.

Molecular Properties

Compound Name4-[1-[4-(N-(3,4-dimethylphenyl)anilino)phenoxy]-2-(4-hydroxyphenyl)propan-2-yl]phenol
PubChem CID20580185
Molecular FormulaC35H33NO3
Molecular Weight515.65 g/mol
Exact Mass515.25
IUPAC Name4-[1-[4-(N-(3,4-dimethylphenyl)anilino)phenoxy]-2-(4-hydroxyphenyl)propan-2-yl]phenol
SMILESCc1ccc(N(c2ccccc2)c2ccc(OCC(C)(c3ccc(O)cc3)c3ccc(O)cc3)cc2)cc1C
InChIInChI=1S/C35H33NO3/c1-25-9-14-31(23-26(25)2)36(29-7-5-4-6-8-29)30-15-21-34(22-16-30)39-24-35(3,27-10-17-32(37)18-11-27)28-12-19-33(38)20-13-28/h4-23,37-38H,24H2,1-3H3
InChIKeyNFCMZSVQQQWNKT-UHFFFAOYSA-N
XLogP8.57
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[4-(N-(3-ethylphenyl)-3,4-dimethylanilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol
CID 20580200
N,N-bis(4-tert-butylphenyl)-3,4-dimethylaniline
CID 22630576
2-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenoxy]ethanol
CID 20580129
N-[4-[4-[4-(N-(3,4-dimethylphenyl)anilino)phenyl]phenyl]phenyl]-3,4-dimethyl-N-phenylaniline
CID 137434908
N-(3,4-dimethylphenyl)-N-[4-[4-[2-(N-ethylanilino)ethoxy]phenyl]phenyl]-3,4-dimethylaniline
CID 21019332
4-[2-(4-hydroxyphenyl)-4-[4-(4-methoxy-N-(3-methoxyphenyl)anilino)phenyl]butan-2-yl]phenol
CID 20580176
1-N,4-N-bis(3,4-dimethylphenyl)-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 59470459
4-ethoxy-N-(4-ethoxyphenyl)-N-phenylaniline
CID 18996804
N-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-(N-(3,4-dimethylphenyl)anilino)phenyl]ethenyl]-3-methylphenyl]-4-pentoxyanilino)-2-methylphenyl]ethenyl]phenyl]-3,4-dimethyl-N-phenylaniline
CID 118245572
4-methyl-3-[[2-methyl-4-(N-phenylanilino)phenoxy]methyl]-N,N-diphenylaniline
CID 154971554
1-N,3-N-bis[4-(N-(3,4-dimethylphenyl)anilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine;1-N,4-N-bis[4-(N-(3-ethoxyphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;1-N,3-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine;1-N,3-N-bis(4-methylphenyl)-1-N,3-N-bis[4-(N-(4-methylphenyl)anilino)phenyl]benzene-1,3-diamine;1-N,3-N-bis(4-methylphenyl)-1-N,3-N-bis[4-(N-phenylanilino)phenyl]benzene-1,3-diamine;3-N-(3-methylphenyl)-1-N-phenyl-1-N,3-N-bis[4-(N-phenylanilino)phenyl]benzene-1,3-diamine
CID 159029293
4-[2-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]propan-2-yl]anilino]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol
CID 20809986

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(N-(3,4-dimethylphenyl)anilino)phenoxy]-2-(4-hydroxyphenyl)propan-2-yl]phenol?
The IUPAC name of 4-[1-[4-(N-(3,4-dimethylphenyl)anilino)phenoxy]-2-(4-hydroxyphenyl)propan-2-yl]phenol (CID 20580185) is 4-[1-[4-(N-(3,4-dimethylphenyl)anilino)phenoxy]-2-(4-hydroxyphenyl)propan-2-yl]phenol.
What is the SMILES notation for 4-[1-[4-(N-(3,4-dimethylphenyl)anilino)phenoxy]-2-(4-hydroxyphenyl)propan-2-yl]phenol?
The canonical SMILES for 4-[1-[4-(N-(3,4-dimethylphenyl)anilino)phenoxy]-2-(4-hydroxyphenyl)propan-2-yl]phenol is Cc1ccc(N(c2ccccc2)c2ccc(OCC(C)(c3ccc(O)cc3)c3ccc(O)cc3)cc2)cc1C.
What is the InChIKey of 4-[1-[4-(N-(3,4-dimethylphenyl)anilino)phenoxy]-2-(4-hydroxyphenyl)propan-2-yl]phenol?
The InChIKey is NFCMZSVQQQWNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33NO3/c1-25-9-14-31(23-26(25)2)36(29-7-5-4-6-8-29)30-15-21-34(22-16-30)39-24-35(3,27-10-17-32(37)18-11-27)28-12-19-33(38)20-13-28/h4-23,37-38H,24H2,1-3H3.
What are the key properties of 4-[1-[4-(N-(3,4-dimethylphenyl)anilino)phenoxy]-2-(4-hydroxyphenyl)propan-2-yl]phenol?
4-[1-[4-(N-(3,4-dimethylphenyl)anilino)phenoxy]-2-(4-hydroxyphenyl)propan-2-yl]phenol has a molecular weight of 515.65 g/mol, XLogP of 8.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(N-(3,4-dimethylphenyl)anilino)phenoxy]-2-(4-hydroxyphenyl)propan-2-yl]phenol is sourced from PubChem (CID 20580185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).