[5-chloro-4-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-cyclopentylmethanone

C25H34ClFO2 — CID 126636591

IUPAC[5-chloro-4-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-cyclopentylmethanone
SMILESCCC1(COc2cc(F)c(C(=O)C3CCCC3)cc2Cl)CC2CC(C)CC(C2)C1
InChIInChI=1S/C25H34ClFO2/c1-3-25(13-17-8-16(2)9-18(10-17)14-25)15-29-23-12-22(27)20(11-21(23)26)24(28)19-6-4-5-7-19/h11-12,16-19H,3-10,13-15H2,1-2H3
InChIKeyMZHMFRCXUURZPA-UHFFFAOYSA-N
MW421.00 g/mol
LogP7.47
Rot. Bonds6

About [5-chloro-4-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-cyclopentylmethanone

[5-chloro-4-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-cyclopentylmethanone (PubChem CID 126636591) has the molecular formula C25H34ClFO2 and a molecular weight of 421.00 g/mol. Its IUPAC name is [5-chloro-4-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-cyclopentylmethanone.

Molecular Properties

Compound Name[5-chloro-4-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-cyclopentylmethanone
PubChem CID126636591
Molecular FormulaC25H34ClFO2
Molecular Weight421.00 g/mol
Exact Mass420.22
IUPAC Name[5-chloro-4-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-cyclopentylmethanone
SMILESCCC1(COc2cc(F)c(C(=O)C3CCCC3)cc2Cl)CC2CC(C)CC(C2)C1
InChIInChI=1S/C25H34ClFO2/c1-3-25(13-17-8-16(2)9-18(10-17)14-25)15-29-23-12-22(27)20(11-21(23)26)24(28)19-6-4-5-7-19/h11-12,16-19H,3-10,13-15H2,1-2H3
InChIKeyMZHMFRCXUURZPA-UHFFFAOYSA-N
XLogP7.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.00
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-cyclopentylmethanone?
The IUPAC name of [5-chloro-4-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-cyclopentylmethanone (CID 126636591) is [5-chloro-4-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-cyclopentylmethanone.
What is the SMILES notation for [5-chloro-4-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-cyclopentylmethanone?
The canonical SMILES for [5-chloro-4-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-cyclopentylmethanone is CCC1(COc2cc(F)c(C(=O)C3CCCC3)cc2Cl)CC2CC(C)CC(C2)C1.
What is the InChIKey of [5-chloro-4-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-cyclopentylmethanone?
The InChIKey is MZHMFRCXUURZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClFO2/c1-3-25(13-17-8-16(2)9-18(10-17)14-25)15-29-23-12-22(27)20(11-21(23)26)24(28)19-6-4-5-7-19/h11-12,16-19H,3-10,13-15H2,1-2H3.
What are the key properties of [5-chloro-4-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-cyclopentylmethanone?
[5-chloro-4-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-cyclopentylmethanone has a molecular weight of 421.00 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-4-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-cyclopentylmethanone is sourced from PubChem (CID 126636591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).