1-(6-chlorohexoxy)-4-[(Z)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene

C35H37ClO2 — CID 67653312

IUPAC1-(6-chlorohexoxy)-4-[(Z)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene
SMILESCC/C(=C(\c1ccc(OCCCCCCCl)cc1)c1ccc(OCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C35H37ClO2/c1-2-34(29-15-9-6-10-16-29)35(30-17-21-32(22-18-30)37-26-12-4-3-11-25-36)31-19-23-33(24-20-31)38-27-28-13-7-5-8-14-28/h5-10,13-24H,2-4,11-12,25-27H2,1H3/b35-34-
InChIKeyPUOJXNDEAKJOCG-KNWKATPGSA-N
MW525.13 g/mol
LogP9.81
Rot. Bonds14

About 1-(6-chlorohexoxy)-4-[(Z)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene

1-(6-chlorohexoxy)-4-[(Z)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene (PubChem CID 67653312) has the molecular formula C35H37ClO2 and a molecular weight of 525.13 g/mol. Its IUPAC name is 1-(6-chlorohexoxy)-4-[(Z)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene.

Molecular Properties

Compound Name1-(6-chlorohexoxy)-4-[(Z)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene
PubChem CID67653312
Molecular FormulaC35H37ClO2
Molecular Weight525.13 g/mol
Exact Mass524.25
IUPAC Name1-(6-chlorohexoxy)-4-[(Z)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene
SMILESCC/C(=C(\c1ccc(OCCCCCCCl)cc1)c1ccc(OCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C35H37ClO2/c1-2-34(29-15-9-6-10-16-29)35(30-17-21-32(22-18-30)37-26-12-4-3-11-25-36)31-19-23-33(24-20-31)38-27-28-13-7-5-8-14-28/h5-10,13-24H,2-4,11-12,25-27H2,1H3/b35-34-
InChIKeyPUOJXNDEAKJOCG-KNWKATPGSA-N
XLogP9.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.13
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-1-[4-(2-chloroethoxy)phenyl]-2-phenylbut-1-enyl]phenol
CID 6372844
1-[(Z)-1,2-diphenylbut-1-enyl]-4-(2-phenylmethoxyethoxy)benzene
CID 121473019
1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene
CID 67653107
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-phenylmethoxyphenyl)but-1-enyl]phenol
CID 70684715
4-[(Z)-1-[4-[6-(dimethylamino)hexoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 70452870
1-phenylmethoxy-4-[(Z)-2-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]but-1-enyl]benzene
CID 140928916
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
1-[(Z)-2-chloro-1,2-diphenylethenyl]-4-(5-chloropentoxy)benzene
CID 21469834
2-methyl-N-[4-[(Z)-1-phenyl-2-(4-phenylmethoxyphenyl)but-1-enyl]phenyl]propanamide
CID 127048622
4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride
CID 54613017
4-[2-[4-(4-hydroxybutoxy)phenyl]-1-(4-hydroxyphenyl)but-1-enyl]phenol
CID 16743767

Frequently Asked Questions

What is the IUPAC name of 1-(6-chlorohexoxy)-4-[(Z)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene?
The IUPAC name of 1-(6-chlorohexoxy)-4-[(Z)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene (CID 67653312) is 1-(6-chlorohexoxy)-4-[(Z)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene.
What is the SMILES notation for 1-(6-chlorohexoxy)-4-[(Z)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene?
The canonical SMILES for 1-(6-chlorohexoxy)-4-[(Z)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene is CC/C(=C(\c1ccc(OCCCCCCCl)cc1)c1ccc(OCc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 1-(6-chlorohexoxy)-4-[(Z)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene?
The InChIKey is PUOJXNDEAKJOCG-KNWKATPGSA-N. The full InChI is InChI=1S/C35H37ClO2/c1-2-34(29-15-9-6-10-16-29)35(30-17-21-32(22-18-30)37-26-12-4-3-11-25-36)31-19-23-33(24-20-31)38-27-28-13-7-5-8-14-28/h5-10,13-24H,2-4,11-12,25-27H2,1H3/b35-34-.
What are the key properties of 1-(6-chlorohexoxy)-4-[(Z)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene?
1-(6-chlorohexoxy)-4-[(Z)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene has a molecular weight of 525.13 g/mol, XLogP of 9.81, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chlorohexoxy)-4-[(Z)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene is sourced from PubChem (CID 67653312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).