1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-(2-phenylmethoxyethoxy)benzene

C31H29ClO2 — CID 70116950

IUPAC1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-(2-phenylmethoxyethoxy)benzene
SMILESClCC/C(=C(\c1ccccc1)c1ccc(OCCOCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C31H29ClO2/c32-21-20-30(26-12-6-2-7-13-26)31(27-14-8-3-9-15-27)28-16-18-29(19-17-28)34-23-22-33-24-25-10-4-1-5-11-25/h1-19H,20-24H2/b31-30-
InChIKeyXARXSXPYKRGUFO-KTMFPKCZSA-N
MW469.02 g/mol
LogP7.87
Rot. Bonds11

About 1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-(2-phenylmethoxyethoxy)benzene

1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-(2-phenylmethoxyethoxy)benzene (PubChem CID 70116950) has the molecular formula C31H29ClO2 and a molecular weight of 469.02 g/mol. Its IUPAC name is 1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-(2-phenylmethoxyethoxy)benzene.

Molecular Properties

Compound Name1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-(2-phenylmethoxyethoxy)benzene
PubChem CID70116950
Molecular FormulaC31H29ClO2
Molecular Weight469.02 g/mol
Exact Mass468.19
IUPAC Name1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-(2-phenylmethoxyethoxy)benzene
SMILESClCC/C(=C(\c1ccccc1)c1ccc(OCCOCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C31H29ClO2/c32-21-20-30(26-12-6-2-7-13-26)31(27-14-8-3-9-15-27)28-16-18-29(19-17-28)34-23-22-33-24-25-10-4-1-5-11-25/h1-19H,20-24H2/b31-30-
InChIKeyXARXSXPYKRGUFO-KTMFPKCZSA-N
XLogP7.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.02
LogP ≤ 57.87
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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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-(2-phenylmethoxyethoxy)benzene?
The IUPAC name of 1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-(2-phenylmethoxyethoxy)benzene (CID 70116950) is 1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-(2-phenylmethoxyethoxy)benzene.
What is the SMILES notation for 1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-(2-phenylmethoxyethoxy)benzene?
The canonical SMILES for 1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-(2-phenylmethoxyethoxy)benzene is ClCC/C(=C(\c1ccccc1)c1ccc(OCCOCc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-(2-phenylmethoxyethoxy)benzene?
The InChIKey is XARXSXPYKRGUFO-KTMFPKCZSA-N. The full InChI is InChI=1S/C31H29ClO2/c32-21-20-30(26-12-6-2-7-13-26)31(27-14-8-3-9-15-27)28-16-18-29(19-17-28)34-23-22-33-24-25-10-4-1-5-11-25/h1-19H,20-24H2/b31-30-.
What are the key properties of 1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-(2-phenylmethoxyethoxy)benzene?
1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-(2-phenylmethoxyethoxy)benzene has a molecular weight of 469.02 g/mol, XLogP of 7.87, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-(2-phenylmethoxyethoxy)benzene is sourced from PubChem (CID 70116950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).