4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-pyridin-2-ylanilino)phenoxy]butan-2-yl]phenol

C34H32N2O3 — CID 20580175

IUPAC4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-pyridin-2-ylanilino)phenoxy]butan-2-yl]phenol
SMILESCc1ccc(N(c2ccc(OCCC(C)(c3ccc(O)cc3)c3ccc(O)cc3)cc2)c2ccccn2)cc1
InChIInChI=1S/C34H32N2O3/c1-25-6-12-28(13-7-25)36(33-5-3-4-23-35-33)29-14-20-32(21-15-29)39-24-22-34(2,26-8-16-30(37)17-9-26)27-10-18-31(38)19-11-27/h3-21,23,37-38H,22,24H2,1-2H3
InChIKeyHCPABLKWZWMMOO-UHFFFAOYSA-N
MW516.64 g/mol
LogP8.05
Rot. Bonds9

About 4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-pyridin-2-ylanilino)phenoxy]butan-2-yl]phenol

4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-pyridin-2-ylanilino)phenoxy]butan-2-yl]phenol (PubChem CID 20580175) has the molecular formula C34H32N2O3 and a molecular weight of 516.64 g/mol. Its IUPAC name is 4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-pyridin-2-ylanilino)phenoxy]butan-2-yl]phenol.

Molecular Properties

Compound Name4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-pyridin-2-ylanilino)phenoxy]butan-2-yl]phenol
PubChem CID20580175
Molecular FormulaC34H32N2O3
Molecular Weight516.64 g/mol
Exact Mass516.24
IUPAC Name4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-pyridin-2-ylanilino)phenoxy]butan-2-yl]phenol
SMILESCc1ccc(N(c2ccc(OCCC(C)(c3ccc(O)cc3)c3ccc(O)cc3)cc2)c2ccccn2)cc1
InChIInChI=1S/C34H32N2O3/c1-25-6-12-28(13-7-25)36(33-5-3-4-23-35-33)29-14-20-32(21-15-29)39-24-22-34(2,26-8-16-30(37)17-9-26)27-10-18-31(38)19-11-27/h3-21,23,37-38H,22,24H2,1-2H3
InChIKeyHCPABLKWZWMMOO-UHFFFAOYSA-N
XLogP8.05
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-(2-Methylbutan-2-yl)phenoxy]butyl]-4-pyridin-2-ylpiperazine
CID 145956832
1-[4-(4-Tert-butylphenoxy)butyl]-4-pyridin-2-ylpiperazine
CID 145959270
4-Methyl-N-[4-[(3-phenyl-2-pyridinyl)oxy]phenyl]-2-pyridinamine
CID 46834931
3-[2-[4-(Pyridin-2-ylamino)phenoxy]-3-pyridinyl]phenol
CID 59374128
N-[4-[[3-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]oxy]phenyl]pyridin-2-amine
CID 59374200
N-[4-[[3-(4-methoxyphenyl)-2-pyridinyl]oxy]phenyl]pyridin-2-amine
CID 59374219
[3-[2-[4-(Pyridin-2-ylamino)phenoxy]-3-pyridinyl]phenyl]methanol
CID 59374226
4-[2-[4-(Pyridin-2-ylamino)phenoxy]-3-pyridinyl]phenol
CID 59374297
4-[2-Amino-5-(2-phenoxyphenyl)-3-pyridinyl]phenol
CID 132456112
1-[3-[4-(2-Methylbutan-2-yl)phenoxy]propyl]-4-pyridin-2-ylpiperazine
CID 145960088
4-[4-[2-(4-methyl-N-pyridin-2-ylanilino)ethoxy]phenyl]butanoic acid
CID 25158160
1-[3-(4-Tert-butylphenoxy)propyl]-4-pyridin-2-ylpiperazine
CID 145958654

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-pyridin-2-ylanilino)phenoxy]butan-2-yl]phenol?
The IUPAC name of 4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-pyridin-2-ylanilino)phenoxy]butan-2-yl]phenol (CID 20580175) is 4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-pyridin-2-ylanilino)phenoxy]butan-2-yl]phenol.
What is the SMILES notation for 4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-pyridin-2-ylanilino)phenoxy]butan-2-yl]phenol?
The canonical SMILES for 4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-pyridin-2-ylanilino)phenoxy]butan-2-yl]phenol is Cc1ccc(N(c2ccc(OCCC(C)(c3ccc(O)cc3)c3ccc(O)cc3)cc2)c2ccccn2)cc1.
What is the InChIKey of 4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-pyridin-2-ylanilino)phenoxy]butan-2-yl]phenol?
The InChIKey is HCPABLKWZWMMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O3/c1-25-6-12-28(13-7-25)36(33-5-3-4-23-35-33)29-14-20-32(21-15-29)39-24-22-34(2,26-8-16-30(37)17-9-26)27-10-18-31(38)19-11-27/h3-21,23,37-38H,22,24H2,1-2H3.
What are the key properties of 4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-pyridin-2-ylanilino)phenoxy]butan-2-yl]phenol?
4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-pyridin-2-ylanilino)phenoxy]butan-2-yl]phenol has a molecular weight of 516.64 g/mol, XLogP of 8.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-pyridin-2-ylanilino)phenoxy]butan-2-yl]phenol is sourced from PubChem (CID 20580175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).