7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-heptyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

C29H34ClF — CID 22044970

IUPAC7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-heptyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
SMILESCCCCCCCC1CCC2c3ccc(C#Cc4ccc(Cl)c(F)c4)cc3CCC2C1
InChIInChI=1S/C29H34ClF/c1-2-3-4-5-6-7-21-10-15-26-24(18-21)13-14-25-19-22(11-16-27(25)26)8-9-23-12-17-28(30)29(31)20-23/h11-12,16-17,19-21,24,26H,2-7,10,13-15,18H2,1H3
InChIKeyXDHUSBWPEVJHNB-UHFFFAOYSA-N
MW437.04 g/mol
LogP8.69
Rot. Bonds6

About 7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-heptyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-heptyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene (PubChem CID 22044970) has the molecular formula C29H34ClF and a molecular weight of 437.04 g/mol. Its IUPAC name is 7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-heptyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene.

Molecular Properties

Compound Name7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-heptyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
PubChem CID22044970
Molecular FormulaC29H34ClF
Molecular Weight437.04 g/mol
Exact Mass436.23
IUPAC Name7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-heptyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
SMILESCCCCCCCC1CCC2c3ccc(C#Cc4ccc(Cl)c(F)c4)cc3CCC2C1
InChIInChI=1S/C29H34ClF/c1-2-3-4-5-6-7-21-10-15-26-24(18-21)13-14-25-19-22(11-16-27(25)26)8-9-23-12-17-28(30)29(31)20-23/h11-12,16-17,19-21,24,26H,2-7,10,13-15,18H2,1H3
InChIKeyXDHUSBWPEVJHNB-UHFFFAOYSA-N
XLogP8.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.04
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-heptyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The IUPAC name of 7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-heptyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene (CID 22044970) is 7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-heptyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene.
What is the SMILES notation for 7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-heptyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The canonical SMILES for 7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-heptyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is CCCCCCCC1CCC2c3ccc(C#Cc4ccc(Cl)c(F)c4)cc3CCC2C1.
What is the InChIKey of 7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-heptyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The InChIKey is XDHUSBWPEVJHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF/c1-2-3-4-5-6-7-21-10-15-26-24(18-21)13-14-25-19-22(11-16-27(25)26)8-9-23-12-17-28(30)29(31)20-23/h11-12,16-17,19-21,24,26H,2-7,10,13-15,18H2,1H3.
What are the key properties of 7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-heptyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-heptyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene has a molecular weight of 437.04 g/mol, XLogP of 8.69, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-heptyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is sourced from PubChem (CID 22044970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).