1-chloro-2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene

C38H26ClF9O — CID 58077436

IUPAC1-chloro-2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene
SMILESCCCCCc1ccc(-c2cc(F)c(-c3cc(F)c(/C=C/C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(Cl)c2)cc1
InChIInChI=1S/C38H26ClF9O/c1-2-3-4-5-21-6-8-22(9-7-21)23-14-29(39)36(33(43)15-23)25-18-30(40)28(31(41)19-25)12-13-38(47,48)49-26-10-11-27(32(42)20-26)24-16-34(44)37(46)35(45)17-24/h6-20H,2-5H2,1H3/b13-12+
InChIKeyQWHUYUOJOGXXIC-OUKQBFOZSA-N
MW705.06 g/mol
LogP12.73
Rot. Bonds11

About 1-chloro-2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene

1-chloro-2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene (PubChem CID 58077436) has the molecular formula C38H26ClF9O and a molecular weight of 705.06 g/mol. Its IUPAC name is 1-chloro-2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene.

Molecular Properties

Compound Name1-chloro-2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene
PubChem CID58077436
Molecular FormulaC38H26ClF9O
Molecular Weight705.06 g/mol
Exact Mass704.15
IUPAC Name1-chloro-2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene
SMILESCCCCCc1ccc(-c2cc(F)c(-c3cc(F)c(/C=C/C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(Cl)c2)cc1
InChIInChI=1S/C38H26ClF9O/c1-2-3-4-5-21-6-8-22(9-7-21)23-14-29(39)36(33(43)15-23)25-18-30(40)28(31(41)19-25)12-13-38(47,48)49-26-10-11-27(32(42)20-26)24-16-34(44)37(46)35(45)17-24/h6-20H,2-5H2,1H3/b13-12+
InChIKeyQWHUYUOJOGXXIC-OUKQBFOZSA-N
XLogP12.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.06
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene?
The IUPAC name of 1-chloro-2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene (CID 58077436) is 1-chloro-2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene.
What is the SMILES notation for 1-chloro-2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene?
The canonical SMILES for 1-chloro-2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene is CCCCCc1ccc(-c2cc(F)c(-c3cc(F)c(/C=C/C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(Cl)c2)cc1.
What is the InChIKey of 1-chloro-2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene?
The InChIKey is QWHUYUOJOGXXIC-OUKQBFOZSA-N. The full InChI is InChI=1S/C38H26ClF9O/c1-2-3-4-5-21-6-8-22(9-7-21)23-14-29(39)36(33(43)15-23)25-18-30(40)28(31(41)19-25)12-13-38(47,48)49-26-10-11-27(32(42)20-26)24-16-34(44)37(46)35(45)17-24/h6-20H,2-5H2,1H3/b13-12+.
What are the key properties of 1-chloro-2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene?
1-chloro-2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene has a molecular weight of 705.06 g/mol, XLogP of 12.73, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene is sourced from PubChem (CID 58077436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).