[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl] 4-(4-methylphenyl)benzoate

C29H17F7O2 — CID 162555892

IUPAC[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl] 4-(4-methylphenyl)benzoate
SMILESCc1ccc(-c2ccc(C(=O)Oc3cc(F)c(-c4cc(F)c(/C=C/C(F)(F)F)c(F)c4)c(F)c3)cc2)cc1
InChIInChI=1S/C29H17F7O2/c1-16-2-4-17(5-3-16)18-6-8-19(9-7-18)28(37)38-21-14-25(32)27(26(33)15-21)20-12-23(30)22(24(31)13-20)10-11-29(34,35)36/h2-15H,1H3/b11-10+
InChIKeyVEWIPOFCFBJHFE-ZHACJKMWSA-N
MW530.44 g/mol
LogP8.68
Rot. Bonds5

About [4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl] 4-(4-methylphenyl)benzoate

[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl] 4-(4-methylphenyl)benzoate (PubChem CID 162555892) has the molecular formula C29H17F7O2 and a molecular weight of 530.44 g/mol. Its IUPAC name is [4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl] 4-(4-methylphenyl)benzoate.

Molecular Properties

Compound Name[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl] 4-(4-methylphenyl)benzoate
PubChem CID162555892
Molecular FormulaC29H17F7O2
Molecular Weight530.44 g/mol
Exact Mass530.11
IUPAC Name[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl] 4-(4-methylphenyl)benzoate
SMILESCc1ccc(-c2ccc(C(=O)Oc3cc(F)c(-c4cc(F)c(/C=C/C(F)(F)F)c(F)c4)c(F)c3)cc2)cc1
InChIInChI=1S/C29H17F7O2/c1-16-2-4-17(5-3-16)18-6-8-19(9-7-18)28(37)38-21-14-25(32)27(26(33)15-21)20-12-23(30)22(24(31)13-20)10-11-29(34,35)36/h2-15H,1H3/b11-10+
InChIKeyVEWIPOFCFBJHFE-ZHACJKMWSA-N
XLogP8.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.44
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl] 4-(4-methylphenyl)benzoate?
The IUPAC name of [4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl] 4-(4-methylphenyl)benzoate (CID 162555892) is [4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl] 4-(4-methylphenyl)benzoate.
What is the SMILES notation for [4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl] 4-(4-methylphenyl)benzoate?
The canonical SMILES for [4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl] 4-(4-methylphenyl)benzoate is Cc1ccc(-c2ccc(C(=O)Oc3cc(F)c(-c4cc(F)c(/C=C/C(F)(F)F)c(F)c4)c(F)c3)cc2)cc1.
What is the InChIKey of [4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl] 4-(4-methylphenyl)benzoate?
The InChIKey is VEWIPOFCFBJHFE-ZHACJKMWSA-N. The full InChI is InChI=1S/C29H17F7O2/c1-16-2-4-17(5-3-16)18-6-8-19(9-7-18)28(37)38-21-14-25(32)27(26(33)15-21)20-12-23(30)22(24(31)13-20)10-11-29(34,35)36/h2-15H,1H3/b11-10+.
What are the key properties of [4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl] 4-(4-methylphenyl)benzoate?
[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl] 4-(4-methylphenyl)benzoate has a molecular weight of 530.44 g/mol, XLogP of 8.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl] 4-(4-methylphenyl)benzoate is sourced from PubChem (CID 162555892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).