(4-propylphenyl) 2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzoate

C27H32F2O2 — CID 19103534

IUPAC(4-propylphenyl) 2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzoate
SMILESCCCCCC1CC=C(c2ccc(C(=O)Oc3ccc(CCC)cc3)c(F)c2F)CC1
InChIInChI=1S/C27H32F2O2/c1-3-5-6-8-20-9-13-21(14-10-20)23-17-18-24(26(29)25(23)28)27(30)31-22-15-11-19(7-4-2)12-16-22/h11-13,15-18,20H,3-10,14H2,1-2H3
InChIKeyHBLDXJMWPGTYEN-UHFFFAOYSA-N
MW426.55 g/mol
LogP7.90
Rot. Bonds9

About (4-propylphenyl) 2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzoate

(4-propylphenyl) 2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzoate (PubChem CID 19103534) has the molecular formula C27H32F2O2 and a molecular weight of 426.55 g/mol. Its IUPAC name is (4-propylphenyl) 2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzoate.

Molecular Properties

Compound Name(4-propylphenyl) 2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzoate
PubChem CID19103534
Molecular FormulaC27H32F2O2
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Name(4-propylphenyl) 2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzoate
SMILESCCCCCC1CC=C(c2ccc(C(=O)Oc3ccc(CCC)cc3)c(F)c2F)CC1
InChIInChI=1S/C27H32F2O2/c1-3-5-6-8-20-9-13-21(14-10-20)23-17-18-24(26(29)25(23)28)27(30)31-22-15-11-19(7-4-2)12-16-22/h11-13,15-18,20H,3-10,14H2,1-2H3
InChIKeyHBLDXJMWPGTYEN-UHFFFAOYSA-N
XLogP7.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-pentylphenyl) 4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorobenzoate
CID 139775833
1-(4-hexylcyclohexen-1-yl)-4-propylbenzene
CID 54541289
1-[4-[2,3-difluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67731907
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzene
CID 67731873
1,2-difluoro-3-(4-pentylcyclohexen-1-yl)benzene
CID 14495643
1,2-difluoro-3-(4-nonylcyclohexen-1-yl)benzene
CID 19108157
[4-[difluoro-(4-pentylcyclohexen-1-yl)oxymethyl]-2,3-difluorophenyl] 4-(1,1-difluoroethyl)-2,3-difluorobenzoate
CID 20576327
3-chloro-2-fluoro-1-(4-methoxyphenyl)-4-(4-pentylcyclohexen-1-yl)benzene
CID 59257432
[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-hexoxybenzoate
CID 88856521
[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-nonoxybenzoate
CID 54225781
[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-undecoxybenzoate
CID 67857417
1-butyl-3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)benzene
CID 59257379

Frequently Asked Questions

What is the IUPAC name of (4-propylphenyl) 2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzoate?
The IUPAC name of (4-propylphenyl) 2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzoate (CID 19103534) is (4-propylphenyl) 2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzoate.
What is the SMILES notation for (4-propylphenyl) 2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzoate?
The canonical SMILES for (4-propylphenyl) 2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzoate is CCCCCC1CC=C(c2ccc(C(=O)Oc3ccc(CCC)cc3)c(F)c2F)CC1.
What is the InChIKey of (4-propylphenyl) 2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzoate?
The InChIKey is HBLDXJMWPGTYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2O2/c1-3-5-6-8-20-9-13-21(14-10-20)23-17-18-24(26(29)25(23)28)27(30)31-22-15-11-19(7-4-2)12-16-22/h11-13,15-18,20H,3-10,14H2,1-2H3.
What are the key properties of (4-propylphenyl) 2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzoate?
(4-propylphenyl) 2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzoate has a molecular weight of 426.55 g/mol, XLogP of 7.90, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylphenyl) 2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzoate is sourced from PubChem (CID 19103534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).