2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalene

C29H34ClFO — CID 139871319

IUPAC2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalene
SMILESCOCCC1CCC(CCc2ccc3c(F)c(CCc4ccc(Cl)cc4)ccc3c2)CC1
InChIInChI=1S/C29H34ClFO/c1-32-19-18-23-4-2-21(3-5-23)6-7-24-11-17-28-26(20-24)14-13-25(29(28)31)12-8-22-9-15-27(30)16-10-22/h9-11,13-17,20-21,23H,2-8,12,18-19H2,1H3
InChIKeyHKZXTMPHMVUIHH-UHFFFAOYSA-N
MW453.04 g/mol
LogP8.19
Rot. Bonds9

About 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalene

2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalene (PubChem CID 139871319) has the molecular formula C29H34ClFO and a molecular weight of 453.04 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalene.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalene
PubChem CID139871319
Molecular FormulaC29H34ClFO
Molecular Weight453.04 g/mol
Exact Mass452.23
IUPAC Name2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalene
SMILESCOCCC1CCC(CCc2ccc3c(F)c(CCc4ccc(Cl)cc4)ccc3c2)CC1
InChIInChI=1S/C29H34ClFO/c1-32-19-18-23-4-2-21(3-5-23)6-7-24-11-17-28-26(20-24)14-13-25(29(28)31)12-8-22-9-15-27(30)16-10-22/h9-11,13-17,20-21,23H,2-8,12,18-19H2,1H3
InChIKeyHKZXTMPHMVUIHH-UHFFFAOYSA-N
XLogP8.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.04
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalene?
The IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalene (CID 139871319) is 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalene.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalene?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalene is COCCC1CCC(CCc2ccc3c(F)c(CCc4ccc(Cl)cc4)ccc3c2)CC1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalene?
The InChIKey is HKZXTMPHMVUIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFO/c1-32-19-18-23-4-2-21(3-5-23)6-7-24-11-17-28-26(20-24)14-13-25(29(28)31)12-8-22-9-15-27(30)16-10-22/h9-11,13-17,20-21,23H,2-8,12,18-19H2,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalene?
2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalene has a molecular weight of 453.04 g/mol, XLogP of 8.19, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalene is sourced from PubChem (CID 139871319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).