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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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).