2-[4-[2-(4-chloro-3-fluorophenyl)ethynyl]-3-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C27H27ClF2 — CID 139868467

IUPAC2-[4-[2-(4-chloro-3-fluorophenyl)ethynyl]-3-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC/C=C/C1CCC2CC(c3ccc(C#Cc4ccc(Cl)c(F)c4)c(F)c3)CCC2C1
InChIInChI=1S/C27H27ClF2/c1-2-3-18-5-8-22-16-23(12-11-21(22)14-18)24-10-9-20(26(29)17-24)7-4-19-6-13-25(28)27(30)15-19/h2-3,6,9-10,13,15,17-18,21-23H,5,8,11-12,14,16H2,1H3/b3-2+
InChIKeyXDLXWTYBCMKDHW-NSCUHMNNSA-N
MW424.96 g/mol
LogP7.89
Rot. Bonds2

About 2-[4-[2-(4-chloro-3-fluorophenyl)ethynyl]-3-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-[2-(4-chloro-3-fluorophenyl)ethynyl]-3-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139868467) has the molecular formula C27H27ClF2 and a molecular weight of 424.96 g/mol. Its IUPAC name is 2-[4-[2-(4-chloro-3-fluorophenyl)ethynyl]-3-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[4-[2-(4-chloro-3-fluorophenyl)ethynyl]-3-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139868467
Molecular FormulaC27H27ClF2
Molecular Weight424.96 g/mol
Exact Mass424.18
IUPAC Name2-[4-[2-(4-chloro-3-fluorophenyl)ethynyl]-3-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC/C=C/C1CCC2CC(c3ccc(C#Cc4ccc(Cl)c(F)c4)c(F)c3)CCC2C1
InChIInChI=1S/C27H27ClF2/c1-2-3-18-5-8-22-16-23(12-11-21(22)14-18)24-10-9-20(26(29)17-24)7-4-19-6-13-25(28)27(30)15-19/h2-3,6,9-10,13,15,17-18,21-23H,5,8,11-12,14,16H2,1H3/b3-2+
InChIKeyXDLXWTYBCMKDHW-NSCUHMNNSA-N
XLogP7.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.96
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[3-fluoro-4-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868546
2-[4-[2-(3,5-difluoro-4-methylphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867340
2-[3-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867180
2-[3,5-difluoro-4-[2-(3-fluoro-4-methoxyphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866710
2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867247
2-[3,5-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867857
(2R,4aR,8aR)-2-[3-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809824
2-[3-fluoro-4-(4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868059
2-(4-chloro-3-fluorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 22045322
2-[4-(4-chloro-3-fluorophenyl)cyclohexyl]-5-prop-1-enyl-1,3-dioxane
CID 54428874
2-[4-(4-chloro-3,5-difluorophenyl)cyclohexyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870239
2-fluoro-4-[5,5,7,7-tetradeuterio-6-[(E)-prop-1-enyl]-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl]benzonitrile
CID 58840005

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chloro-3-fluorophenyl)ethynyl]-3-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-[4-[2-(4-chloro-3-fluorophenyl)ethynyl]-3-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139868467) is 2-[4-[2-(4-chloro-3-fluorophenyl)ethynyl]-3-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-[4-[2-(4-chloro-3-fluorophenyl)ethynyl]-3-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[4-[2-(4-chloro-3-fluorophenyl)ethynyl]-3-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C/C=C/C1CCC2CC(c3ccc(C#Cc4ccc(Cl)c(F)c4)c(F)c3)CCC2C1.
What is the InChIKey of 2-[4-[2-(4-chloro-3-fluorophenyl)ethynyl]-3-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is XDLXWTYBCMKDHW-NSCUHMNNSA-N. The full InChI is InChI=1S/C27H27ClF2/c1-2-3-18-5-8-22-16-23(12-11-21(22)14-18)24-10-9-20(26(29)17-24)7-4-19-6-13-25(28)27(30)15-19/h2-3,6,9-10,13,15,17-18,21-23H,5,8,11-12,14,16H2,1H3/b3-2+.
What are the key properties of 2-[4-[2-(4-chloro-3-fluorophenyl)ethynyl]-3-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[4-[2-(4-chloro-3-fluorophenyl)ethynyl]-3-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 424.96 g/mol, XLogP of 7.89, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chloro-3-fluorophenyl)ethynyl]-3-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139868467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).