1-chloro-2-[2-chloro-5-[(3S)-3-(3-chlorophenyl)butyl]phenyl]-4-[3-[[4-methoxy-3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]methyl]-2-phenylbut-3-enyl]benzene

C48H42Cl3F3O2 — CID 142834180

IUPAC1-chloro-2-[2-chloro-5-[(3S)-3-(3-chlorophenyl)butyl]phenyl]-4-[3-[[4-methoxy-3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]methyl]-2-phenylbut-3-enyl]benzene
SMILESC=C(Cc1ccc(OC)c(-c2cccc(OCC(F)(F)F)c2)c1)C(Cc1ccc(Cl)c(-c2cc(CC[C@H](C)c3cccc(Cl)c3)ccc2Cl)c1)c1ccccc1
InChIInChI=1S/C48H42Cl3F3O2/c1-31(37-11-7-13-39(49)28-37)15-16-33-17-20-45(50)43(24-33)44-27-35(18-21-46(44)51)25-41(36-9-5-4-6-10-36)32(2)23-34-19-22-47(55-3)42(26-34)38-12-8-14-40(29-38)56-30-48(52,53)54/h4-14,17-22,24,26-29,31,41H,2,15-16,23,25,30H2,1,3H3/t31-,41?/m0/s1
InChIKeyMXOFLWGRQRJQJR-HCRWCUGGSA-N
MW814.22 g/mol
LogP14.79
Rot. Bonds15

About 1-chloro-2-[2-chloro-5-[(3S)-3-(3-chlorophenyl)butyl]phenyl]-4-[3-[[4-methoxy-3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]methyl]-2-phenylbut-3-enyl]benzene

1-chloro-2-[2-chloro-5-[(3S)-3-(3-chlorophenyl)butyl]phenyl]-4-[3-[[4-methoxy-3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]methyl]-2-phenylbut-3-enyl]benzene (PubChem CID 142834180) has the molecular formula C48H42Cl3F3O2 and a molecular weight of 814.22 g/mol. Its IUPAC name is 1-chloro-2-[2-chloro-5-[(3S)-3-(3-chlorophenyl)butyl]phenyl]-4-[3-[[4-methoxy-3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]methyl]-2-phenylbut-3-enyl]benzene.

Molecular Properties

Compound Name1-chloro-2-[2-chloro-5-[(3S)-3-(3-chlorophenyl)butyl]phenyl]-4-[3-[[4-methoxy-3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]methyl]-2-phenylbut-3-enyl]benzene
PubChem CID142834180
Molecular FormulaC48H42Cl3F3O2
Molecular Weight814.22 g/mol
Exact Mass812.22
IUPAC Name1-chloro-2-[2-chloro-5-[(3S)-3-(3-chlorophenyl)butyl]phenyl]-4-[3-[[4-methoxy-3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]methyl]-2-phenylbut-3-enyl]benzene
SMILESC=C(Cc1ccc(OC)c(-c2cccc(OCC(F)(F)F)c2)c1)C(Cc1ccc(Cl)c(-c2cc(CC[C@H](C)c3cccc(Cl)c3)ccc2Cl)c1)c1ccccc1
InChIInChI=1S/C48H42Cl3F3O2/c1-31(37-11-7-13-39(49)28-37)15-16-33-17-20-45(50)43(24-33)44-27-35(18-21-46(44)51)25-41(36-9-5-4-6-10-36)32(2)23-34-19-22-47(55-3)42(26-34)38-12-8-14-40(29-38)56-30-48(52,53)54/h4-14,17-22,24,26-29,31,41H,2,15-16,23,25,30H2,1,3H3/t31-,41?/m0/s1
InChIKeyMXOFLWGRQRJQJR-HCRWCUGGSA-N
XLogP14.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.22
LogP ≤ 514.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-chloro-2-[2-chloro-5-[(3S)-3-(3-chlorophenyl)butyl]phenyl]-4-[3-[[4-methoxy-3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]methyl]-2-phenylbut-3-enyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[2-chloro-5-[(3S)-3-(3-chlorophenyl)butyl]phenyl]-4-[3-[[4-methoxy-3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]methyl]-2-phenylbut-3-enyl]benzene?
The IUPAC name of 1-chloro-2-[2-chloro-5-[(3S)-3-(3-chlorophenyl)butyl]phenyl]-4-[3-[[4-methoxy-3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]methyl]-2-phenylbut-3-enyl]benzene (CID 142834180) is 1-chloro-2-[2-chloro-5-[(3S)-3-(3-chlorophenyl)butyl]phenyl]-4-[3-[[4-methoxy-3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]methyl]-2-phenylbut-3-enyl]benzene.
What is the SMILES notation for 1-chloro-2-[2-chloro-5-[(3S)-3-(3-chlorophenyl)butyl]phenyl]-4-[3-[[4-methoxy-3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]methyl]-2-phenylbut-3-enyl]benzene?
The canonical SMILES for 1-chloro-2-[2-chloro-5-[(3S)-3-(3-chlorophenyl)butyl]phenyl]-4-[3-[[4-methoxy-3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]methyl]-2-phenylbut-3-enyl]benzene is C=C(Cc1ccc(OC)c(-c2cccc(OCC(F)(F)F)c2)c1)C(Cc1ccc(Cl)c(-c2cc(CC[C@H](C)c3cccc(Cl)c3)ccc2Cl)c1)c1ccccc1.
What is the InChIKey of 1-chloro-2-[2-chloro-5-[(3S)-3-(3-chlorophenyl)butyl]phenyl]-4-[3-[[4-methoxy-3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]methyl]-2-phenylbut-3-enyl]benzene?
The InChIKey is MXOFLWGRQRJQJR-HCRWCUGGSA-N. The full InChI is InChI=1S/C48H42Cl3F3O2/c1-31(37-11-7-13-39(49)28-37)15-16-33-17-20-45(50)43(24-33)44-27-35(18-21-46(44)51)25-41(36-9-5-4-6-10-36)32(2)23-34-19-22-47(55-3)42(26-34)38-12-8-14-40(29-38)56-30-48(52,53)54/h4-14,17-22,24,26-29,31,41H,2,15-16,23,25,30H2,1,3H3/t31-,41?/m0/s1.
What are the key properties of 1-chloro-2-[2-chloro-5-[(3S)-3-(3-chlorophenyl)butyl]phenyl]-4-[3-[[4-methoxy-3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]methyl]-2-phenylbut-3-enyl]benzene?
1-chloro-2-[2-chloro-5-[(3S)-3-(3-chlorophenyl)butyl]phenyl]-4-[3-[[4-methoxy-3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]methyl]-2-phenylbut-3-enyl]benzene has a molecular weight of 814.22 g/mol, XLogP of 14.79, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[2-chloro-5-[(3S)-3-(3-chlorophenyl)butyl]phenyl]-4-[3-[[4-methoxy-3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]methyl]-2-phenylbut-3-enyl]benzene is sourced from PubChem (CID 142834180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).