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

C49H50Cl2O4 — CID 161238047

IUPAC4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenol;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethanol;propan-1-ol
SMILESCCCO.OCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.Oc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H23ClO2.C22H19ClO.C3H8O/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)21-11-13-22(14-12-21)27-18-17-26;23-16-15-21(17-7-3-1-4-8-17)22(18-9-5-2-6-10-18)19-11-13-20(24)14-12-19;1-2-3-4/h1-14,26H,15-18H2;1-14,24H,15-16H2;4H,2-3H2,1H3/b24-23-;22-21-;
InChIKeyUZQBSIYIBPBLDQ-OVVPMWNOSA-N
MW773.84 g/mol
LogP12.01
Rot. Bonds14

About 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

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 (PubChem CID 161238047) has the molecular formula C49H50Cl2O4 and a molecular weight of 773.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenol;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethanol;propan-1-ol
PubChem CID161238047
Molecular FormulaC49H50Cl2O4
Molecular Weight773.84 g/mol
Exact Mass772.31
IUPAC Name4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenol;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethanol;propan-1-ol
SMILESCCCO.OCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.Oc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H23ClO2.C22H19ClO.C3H8O/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)21-11-13-22(14-12-21)27-18-17-26;23-16-15-21(17-7-3-1-4-8-17)22(18-9-5-2-6-10-18)19-11-13-20(24)14-12-19;1-2-3-4/h1-14,26H,15-18H2;1-14,24H,15-16H2;4H,2-3H2,1H3/b24-23-;22-21-;
InChIKeyUZQBSIYIBPBLDQ-OVVPMWNOSA-N
XLogP12.01
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.84
LogP ≤ 512.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[4-(2-aminoethoxy)phenyl]-4-chloro-1-phenylbut-1-en-2-yl]phenol
CID 165015784
4-[(E)-4-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 177495982
1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-ethoxybenzene;4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenol;ethane;propane;bis(yttrium)
CID 159007370
2-[4-[(Z)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine oxide
CID 169436342
4-[(Z)-1-[4-(2-chloroethoxy)phenyl]-2-phenylbut-1-enyl]phenol
CID 6372844
4-[(E)-4-chloro-1-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-en-2-yl]phenol
CID 22504567
1-(4-chloro-1,2-diphenylbut-1-enyl)-4-ethoxybenzene;methanamine
CID 175021348
2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 6536897
4-[2-[3-(2-hydroxyethoxy)phenyl]-1-(4-hydroxyphenyl)pent-1-enyl]phenol
CID 16739990
4-[(Z)-4-chloro-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]but-1-enyl]phenol
CID 166948738
4-[2-[3-(2-hydroxyethoxy)phenyl]-1-(4-hydroxyphenyl)hex-1-enyl]phenol
CID 16740010
1-chloro-4-[(Z)-4-chloro-2-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-enyl]benzene
CID 22504532

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCO.OCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.Oc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is UZQBSIYIBPBLDQ-OVVPMWNOSA-N. The full InChI is InChI=1S/C24H23ClO2.C22H19ClO.C3H8O/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)21-11-13-22(14-12-21)27-18-17-26;23-16-15-21(17-7-3-1-4-8-17)22(18-9-5-2-6-10-18)19-11-13-20(24)14-12-19;1-2-3-4/h1-14,26H,15-18H2;1-14,24H,15-16H2;4H,2-3H2,1H3/b24-23-;22-21-;.
What are the key properties of 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?
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 has a molecular weight of 773.84 g/mol, XLogP of 12.01, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161238047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).