2-(4-chloro-3,5-difluorophenyl)-6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C19H23ClF2O — CID 139864864

IUPAC2-(4-chloro-3,5-difluorophenyl)-6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCOC1CCC2CC(c3cc(F)c(Cl)c(F)c3)CCC2C1
InChIInChI=1S/C19H23ClF2O/c1-2-7-23-16-6-5-12-8-13(3-4-14(12)9-16)15-10-17(21)19(20)18(22)11-15/h2,10-14,16H,1,3-9H2
InChIKeyZODSNDPWDSBQAW-UHFFFAOYSA-N
MW340.84 g/mol
LogP5.87
Rot. Bonds4

About 2-(4-chloro-3,5-difluorophenyl)-6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-(4-chloro-3,5-difluorophenyl)-6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139864864) has the molecular formula C19H23ClF2O and a molecular weight of 340.84 g/mol. Its IUPAC name is 2-(4-chloro-3,5-difluorophenyl)-6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-(4-chloro-3,5-difluorophenyl)-6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139864864
Molecular FormulaC19H23ClF2O
Molecular Weight340.84 g/mol
Exact Mass340.14
IUPAC Name2-(4-chloro-3,5-difluorophenyl)-6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCOC1CCC2CC(c3cc(F)c(Cl)c(F)c3)CCC2C1
InChIInChI=1S/C19H23ClF2O/c1-2-7-23-16-6-5-12-8-13(3-4-14(12)9-16)15-10-17(21)19(20)18(22)11-15/h2,10-14,16H,1,3-9H2
InChIKeyZODSNDPWDSBQAW-UHFFFAOYSA-N
XLogP5.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.84
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139865659
2-(4-chloro-3,5-difluorophenyl)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139864882
2-ethyl-8-fluoro-6-(6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139865355
2-prop-2-enoxy-6-[4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139864740
(2R,4aS,4bS,8aS,10aR)-2-but-3-enyl-7-(4-chloro-3,5-difluorophenyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 21032732
2-[(E)-but-2-enoxy]-6-(4-chloro-3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866077
2-[4-(4-chloro-3,5-difluorophenyl)-3,5-difluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868293
4-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorobenzonitrile
CID 139865096
5,7-difluoro-2-methyl-6-(6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139865574
2-[4-[2-(4-chlorophenyl)ethynyl]-3,5-difluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866799
2-methoxy-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139864662
2-[4-[2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethynyl]-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868779

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-difluorophenyl)-6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-(4-chloro-3,5-difluorophenyl)-6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139864864) is 2-(4-chloro-3,5-difluorophenyl)-6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-(4-chloro-3,5-difluorophenyl)-6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-(4-chloro-3,5-difluorophenyl)-6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCOC1CCC2CC(c3cc(F)c(Cl)c(F)c3)CCC2C1.
What is the InChIKey of 2-(4-chloro-3,5-difluorophenyl)-6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is ZODSNDPWDSBQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF2O/c1-2-7-23-16-6-5-12-8-13(3-4-14(12)9-16)15-10-17(21)19(20)18(22)11-15/h2,10-14,16H,1,3-9H2.
What are the key properties of 2-(4-chloro-3,5-difluorophenyl)-6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-(4-chloro-3,5-difluorophenyl)-6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 340.84 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-difluorophenyl)-6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139864864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).