(4-but-3-enyl-2,3-difluorophenyl) 4-(4-heptylphenyl)benzoate

C30H32F2O2 — CID 54280882

IUPAC(4-but-3-enyl-2,3-difluorophenyl) 4-(4-heptylphenyl)benzoate
SMILESC=CCCc1ccc(OC(=O)c2ccc(-c3ccc(CCCCCCC)cc3)cc2)c(F)c1F
InChIInChI=1S/C30H32F2O2/c1-3-5-7-8-9-10-22-12-14-23(15-13-22)24-16-18-26(19-17-24)30(33)34-27-21-20-25(11-6-4-2)28(31)29(27)32/h4,12-21H,2-3,5-11H2,1H3
InChIKeyRQRZVFCZPZAZKG-UHFFFAOYSA-N
MW462.58 g/mol
LogP8.48
Rot. Bonds12

About (4-but-3-enyl-2,3-difluorophenyl) 4-(4-heptylphenyl)benzoate

(4-but-3-enyl-2,3-difluorophenyl) 4-(4-heptylphenyl)benzoate (PubChem CID 54280882) has the molecular formula C30H32F2O2 and a molecular weight of 462.58 g/mol. Its IUPAC name is (4-but-3-enyl-2,3-difluorophenyl) 4-(4-heptylphenyl)benzoate.

Molecular Properties

Compound Name(4-but-3-enyl-2,3-difluorophenyl) 4-(4-heptylphenyl)benzoate
PubChem CID54280882
Molecular FormulaC30H32F2O2
Molecular Weight462.58 g/mol
Exact Mass462.24
IUPAC Name(4-but-3-enyl-2,3-difluorophenyl) 4-(4-heptylphenyl)benzoate
SMILESC=CCCc1ccc(OC(=O)c2ccc(-c3ccc(CCCCCCC)cc3)cc2)c(F)c1F
InChIInChI=1S/C30H32F2O2/c1-3-5-7-8-9-10-22-12-14-23(15-13-22)24-16-18-26(19-17-24)30(33)34-27-21-20-25(11-6-4-2)28(31)29(27)32/h4,12-21H,2-3,5-11H2,1H3
InChIKeyRQRZVFCZPZAZKG-UHFFFAOYSA-N
XLogP8.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,3-difluoro-4-pentylphenyl) 4-pentylbenzoate
CID 54220318
(2,3-difluoro-4-pentylphenyl) 4-(4-nonoxyphenyl)benzoate
CID 54355372
(2,3-difluoro-4-propylphenyl) 4-(4-undecoxyphenyl)benzoate
CID 54041390
(2,3-difluoro-4-propylphenyl) 4-propylbenzoate
CID 54565764
(2,3-difluoro-4-pentylphenyl) 4-ethoxybenzoate
CID 14495676
(4-cyano-2,3-difluorophenyl) 4-octylbenzoate
CID 23052108
4-[4-(4-decylphenyl)benzoyl]oxy-3-fluorobenzoic acid
CID 139666010
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
(4-butylphenyl) 4-hex-5-enylbenzoate
CID 19972212
[4-(4-cyano-2,3-difluorophenoxy)carbonylphenyl] 4-heptylbenzoate
CID 23052017
(4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate
CID 14495686

Frequently Asked Questions

What is the IUPAC name of (4-but-3-enyl-2,3-difluorophenyl) 4-(4-heptylphenyl)benzoate?
The IUPAC name of (4-but-3-enyl-2,3-difluorophenyl) 4-(4-heptylphenyl)benzoate (CID 54280882) is (4-but-3-enyl-2,3-difluorophenyl) 4-(4-heptylphenyl)benzoate.
What is the SMILES notation for (4-but-3-enyl-2,3-difluorophenyl) 4-(4-heptylphenyl)benzoate?
The canonical SMILES for (4-but-3-enyl-2,3-difluorophenyl) 4-(4-heptylphenyl)benzoate is C=CCCc1ccc(OC(=O)c2ccc(-c3ccc(CCCCCCC)cc3)cc2)c(F)c1F.
What is the InChIKey of (4-but-3-enyl-2,3-difluorophenyl) 4-(4-heptylphenyl)benzoate?
The InChIKey is RQRZVFCZPZAZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2O2/c1-3-5-7-8-9-10-22-12-14-23(15-13-22)24-16-18-26(19-17-24)30(33)34-27-21-20-25(11-6-4-2)28(31)29(27)32/h4,12-21H,2-3,5-11H2,1H3.
What are the key properties of (4-but-3-enyl-2,3-difluorophenyl) 4-(4-heptylphenyl)benzoate?
(4-but-3-enyl-2,3-difluorophenyl) 4-(4-heptylphenyl)benzoate has a molecular weight of 462.58 g/mol, XLogP of 8.48, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-but-3-enyl-2,3-difluorophenyl) 4-(4-heptylphenyl)benzoate is sourced from PubChem (CID 54280882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).