1-(3-chloroprop-2-enoxy)-2,3-difluoro-4-(4-heptylcyclohexyl)benzene

C22H31ClF2O — CID 54115910

IUPAC1-(3-chloroprop-2-enoxy)-2,3-difluoro-4-(4-heptylcyclohexyl)benzene
SMILESCCCCCCCC1CCC(c2ccc(OCC=CCl)c(F)c2F)CC1
InChIInChI=1S/C22H31ClF2O/c1-2-3-4-5-6-8-17-9-11-18(12-10-17)19-13-14-20(22(25)21(19)24)26-16-7-15-23/h7,13-15,17-18H,2-6,8-12,16H2,1H3
InChIKeyNKIFBTUPVVXTNQ-UHFFFAOYSA-N
MW384.94 g/mol
LogP7.73
Rot. Bonds10

About 1-(3-chloroprop-2-enoxy)-2,3-difluoro-4-(4-heptylcyclohexyl)benzene

1-(3-chloroprop-2-enoxy)-2,3-difluoro-4-(4-heptylcyclohexyl)benzene (PubChem CID 54115910) has the molecular formula C22H31ClF2O and a molecular weight of 384.94 g/mol. Its IUPAC name is 1-(3-chloroprop-2-enoxy)-2,3-difluoro-4-(4-heptylcyclohexyl)benzene.

Molecular Properties

Compound Name1-(3-chloroprop-2-enoxy)-2,3-difluoro-4-(4-heptylcyclohexyl)benzene
PubChem CID54115910
Molecular FormulaC22H31ClF2O
Molecular Weight384.94 g/mol
Exact Mass384.20
IUPAC Name1-(3-chloroprop-2-enoxy)-2,3-difluoro-4-(4-heptylcyclohexyl)benzene
SMILESCCCCCCCC1CCC(c2ccc(OCC=CCl)c(F)c2F)CC1
InChIInChI=1S/C22H31ClF2O/c1-2-3-4-5-6-8-17-9-11-18(12-10-17)19-13-14-20(22(25)21(19)24)26-16-7-15-23/h7,13-15,17-18H,2-6,8-12,16H2,1H3
InChIKeyNKIFBTUPVVXTNQ-UHFFFAOYSA-N
XLogP7.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.94
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-2-enoxy)-2,3-difluoro-4-(4-heptylcyclohexyl)benzene?
The IUPAC name of 1-(3-chloroprop-2-enoxy)-2,3-difluoro-4-(4-heptylcyclohexyl)benzene (CID 54115910) is 1-(3-chloroprop-2-enoxy)-2,3-difluoro-4-(4-heptylcyclohexyl)benzene.
What is the SMILES notation for 1-(3-chloroprop-2-enoxy)-2,3-difluoro-4-(4-heptylcyclohexyl)benzene?
The canonical SMILES for 1-(3-chloroprop-2-enoxy)-2,3-difluoro-4-(4-heptylcyclohexyl)benzene is CCCCCCCC1CCC(c2ccc(OCC=CCl)c(F)c2F)CC1.
What is the InChIKey of 1-(3-chloroprop-2-enoxy)-2,3-difluoro-4-(4-heptylcyclohexyl)benzene?
The InChIKey is NKIFBTUPVVXTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClF2O/c1-2-3-4-5-6-8-17-9-11-18(12-10-17)19-13-14-20(22(25)21(19)24)26-16-7-15-23/h7,13-15,17-18H,2-6,8-12,16H2,1H3.
What are the key properties of 1-(3-chloroprop-2-enoxy)-2,3-difluoro-4-(4-heptylcyclohexyl)benzene?
1-(3-chloroprop-2-enoxy)-2,3-difluoro-4-(4-heptylcyclohexyl)benzene has a molecular weight of 384.94 g/mol, XLogP of 7.73, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-2-enoxy)-2,3-difluoro-4-(4-heptylcyclohexyl)benzene is sourced from PubChem (CID 54115910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).