4-[(E)-1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(4-methoxyphenyl)-2-methylprop-1-enyl]phenol

C31H37NO3 — CID 155813769

IUPAC4-[(E)-1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(4-methoxyphenyl)-2-methylprop-1-enyl]phenol
SMILESCOc1ccc(C/C(C)=C(\c2ccc(O)cc2)c2ccc(OCCN3CCCCCC3)cc2)cc1
InChIInChI=1S/C31H37NO3/c1-24(23-25-7-15-29(34-2)16-8-25)31(26-9-13-28(33)14-10-26)27-11-17-30(18-12-27)35-22-21-32-19-5-3-4-6-20-32/h7-18,33H,3-6,19-23H2,1-2H3/b31-24+
InChIKeyZUEFWKBEUQIKID-QFMPWRQOSA-N
MW471.64 g/mol
LogP6.72
Rot. Bonds9

About 4-[(E)-1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(4-methoxyphenyl)-2-methylprop-1-enyl]phenol

4-[(E)-1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(4-methoxyphenyl)-2-methylprop-1-enyl]phenol (PubChem CID 155813769) has the molecular formula C31H37NO3 and a molecular weight of 471.64 g/mol. Its IUPAC name is 4-[(E)-1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(4-methoxyphenyl)-2-methylprop-1-enyl]phenol.

Molecular Properties

Compound Name4-[(E)-1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(4-methoxyphenyl)-2-methylprop-1-enyl]phenol
PubChem CID155813769
Molecular FormulaC31H37NO3
Molecular Weight471.64 g/mol
Exact Mass471.28
IUPAC Name4-[(E)-1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(4-methoxyphenyl)-2-methylprop-1-enyl]phenol
SMILESCOc1ccc(C/C(C)=C(\c2ccc(O)cc2)c2ccc(OCCN3CCCCCC3)cc2)cc1
InChIInChI=1S/C31H37NO3/c1-24(23-25-7-15-29(34-2)16-8-25)31(26-9-13-28(33)14-10-26)27-11-17-30(18-12-27)35-22-21-32-19-5-3-4-6-20-32/h7-18,33H,3-6,19-23H2,1-2H3/b31-24+
InChIKeyZUEFWKBEUQIKID-QFMPWRQOSA-N
XLogP6.72
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.64
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(E)-1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-(4-methoxyphenyl)prop-1-enyl]phenol
CID 171935752
[4-[(E)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] cyclohexanecarboxylate
CID 155814271
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one
CID 70526687
1-[2-[4-(3-methylbut-2-en-2-yl)phenoxy]ethyl]piperidine
CID 71038694
5-[(E)-1-(4-methoxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]naphthalen-2-ol
CID 11784901
1-[2-[4-[(Z)-3-(4-methoxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethyl]pyrrolidine
CID 6444966
4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzamide
CID 30737845
1-[2-[4-(2-benzyl-1-phenylbut-1-enyl)phenoxy]ethyl]piperidine
CID 70142376
1-[2-(4-ethylphenoxy)ethyl]piperidine
CID 867198
N-[(4-hydroxyphenyl)methyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide;hydrochloride
CID 22137378
1-[2-[4-[(Z)-1,2-bis(4-chlorophenyl)prop-1-enyl]phenoxy]ethyl]pyrrolidine
CID 155812406

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(4-methoxyphenyl)-2-methylprop-1-enyl]phenol?
The IUPAC name of 4-[(E)-1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(4-methoxyphenyl)-2-methylprop-1-enyl]phenol (CID 155813769) is 4-[(E)-1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(4-methoxyphenyl)-2-methylprop-1-enyl]phenol.
What is the SMILES notation for 4-[(E)-1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(4-methoxyphenyl)-2-methylprop-1-enyl]phenol?
The canonical SMILES for 4-[(E)-1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(4-methoxyphenyl)-2-methylprop-1-enyl]phenol is COc1ccc(C/C(C)=C(\c2ccc(O)cc2)c2ccc(OCCN3CCCCCC3)cc2)cc1.
What is the InChIKey of 4-[(E)-1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(4-methoxyphenyl)-2-methylprop-1-enyl]phenol?
The InChIKey is ZUEFWKBEUQIKID-QFMPWRQOSA-N. The full InChI is InChI=1S/C31H37NO3/c1-24(23-25-7-15-29(34-2)16-8-25)31(26-9-13-28(33)14-10-26)27-11-17-30(18-12-27)35-22-21-32-19-5-3-4-6-20-32/h7-18,33H,3-6,19-23H2,1-2H3/b31-24+.
What are the key properties of 4-[(E)-1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(4-methoxyphenyl)-2-methylprop-1-enyl]phenol?
4-[(E)-1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(4-methoxyphenyl)-2-methylprop-1-enyl]phenol has a molecular weight of 471.64 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(4-methoxyphenyl)-2-methylprop-1-enyl]phenol is sourced from PubChem (CID 155813769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).