1-chloro-4-[(Z)-4-chloro-2-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-enyl]benzene

C31H28Cl2O2 — CID 22504532

IUPAC1-chloro-4-[(Z)-4-chloro-2-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-enyl]benzene
SMILESClCC/C(=C(/c1ccc(Cl)cc1)c1ccc(OCCOCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C31H28Cl2O2/c32-20-19-30(25-9-5-2-6-10-25)31(26-11-15-28(33)16-12-26)27-13-17-29(18-14-27)35-22-21-34-23-24-7-3-1-4-8-24/h1-18H,19-23H2/b31-30+
InChIKeyOPMRZMRUDPRRRN-NVQSTNCTSA-N
MW503.47 g/mol
LogP8.52
Rot. Bonds11

About 1-chloro-4-[(Z)-4-chloro-2-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-enyl]benzene

1-chloro-4-[(Z)-4-chloro-2-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-enyl]benzene (PubChem CID 22504532) has the molecular formula C31H28Cl2O2 and a molecular weight of 503.47 g/mol. Its IUPAC name is 1-chloro-4-[(Z)-4-chloro-2-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-enyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[(Z)-4-chloro-2-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-enyl]benzene
PubChem CID22504532
Molecular FormulaC31H28Cl2O2
Molecular Weight503.47 g/mol
Exact Mass502.15
IUPAC Name1-chloro-4-[(Z)-4-chloro-2-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-enyl]benzene
SMILESClCC/C(=C(/c1ccc(Cl)cc1)c1ccc(OCCOCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C31H28Cl2O2/c32-20-19-30(25-9-5-2-6-10-25)31(26-11-15-28(33)16-12-26)27-13-17-29(18-14-27)35-22-21-34-23-24-7-3-1-4-8-24/h1-18H,19-23H2/b31-30+
InChIKeyOPMRZMRUDPRRRN-NVQSTNCTSA-N
XLogP8.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.47
LogP ≤ 58.52
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-[(E)-4-chloro-1-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-en-2-yl]phenol
CID 22504567
1-[(Z)-1,2-diphenylbut-1-enyl]-4-(2-phenylmethoxyethoxy)benzene
CID 121473019
4-[1-[4-(2-aminoethoxy)phenyl]-4-chloro-1-phenylbut-1-en-2-yl]phenol
CID 165015784
2-[4-[(Z)-4-chloro-1,2-bis(4-chlorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 10116364
2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 6536897
4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenol;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethanol;propan-1-ol
CID 161238047
1-(4-chloro-1,2-diphenylbut-1-enyl)-4-ethoxybenzene;methanamine
CID 175021348
2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 2,2-dimethylpropanoate
CID 90102187
1-(6-chlorohexoxy)-4-[(Z)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene
CID 67653312
2-[4-[(Z)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine oxide
CID 169436342
4-[(E)-4-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 177495982
4-(2-phenylmethoxyethoxy)benzoic acid
CID 43532261

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(Z)-4-chloro-2-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-enyl]benzene?
The IUPAC name of 1-chloro-4-[(Z)-4-chloro-2-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-enyl]benzene (CID 22504532) is 1-chloro-4-[(Z)-4-chloro-2-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-enyl]benzene.
What is the SMILES notation for 1-chloro-4-[(Z)-4-chloro-2-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-enyl]benzene?
The canonical SMILES for 1-chloro-4-[(Z)-4-chloro-2-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-enyl]benzene is ClCC/C(=C(/c1ccc(Cl)cc1)c1ccc(OCCOCc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 1-chloro-4-[(Z)-4-chloro-2-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-enyl]benzene?
The InChIKey is OPMRZMRUDPRRRN-NVQSTNCTSA-N. The full InChI is InChI=1S/C31H28Cl2O2/c32-20-19-30(25-9-5-2-6-10-25)31(26-11-15-28(33)16-12-26)27-13-17-29(18-14-27)35-22-21-34-23-24-7-3-1-4-8-24/h1-18H,19-23H2/b31-30+.
What are the key properties of 1-chloro-4-[(Z)-4-chloro-2-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-enyl]benzene?
1-chloro-4-[(Z)-4-chloro-2-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-enyl]benzene has a molecular weight of 503.47 g/mol, XLogP of 8.52, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(Z)-4-chloro-2-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-enyl]benzene is sourced from PubChem (CID 22504532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).