2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde

C20H18ClF2NO2 — CID 166715613

IUPAC2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde
SMILESO=CCC1CC=C(c2ccc(F)c(OCc3ccc(Cl)cc3F)n2)CC1
InChIInChI=1S/C20H18ClF2NO2/c21-16-6-5-15(18(23)11-16)12-26-20-17(22)7-8-19(24-20)14-3-1-13(2-4-14)9-10-25/h3,5-8,10-11,13H,1-2,4,9,12H2
InChIKeyDINLGAHDJADLJD-UHFFFAOYSA-N
MW377.82 g/mol
LogP5.36
Rot. Bonds6

About 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde

2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde (PubChem CID 166715613) has the molecular formula C20H18ClF2NO2 and a molecular weight of 377.82 g/mol. Its IUPAC name is 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde
PubChem CID166715613
Molecular FormulaC20H18ClF2NO2
Molecular Weight377.82 g/mol
Exact Mass377.10
IUPAC Name2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde
SMILESO=CCC1CC=C(c2ccc(F)c(OCc3ccc(Cl)cc3F)n2)CC1
InChIInChI=1S/C20H18ClF2NO2/c21-16-6-5-15(18(23)11-16)12-26-20-17(22)7-8-19(24-20)14-3-1-13(2-4-14)9-10-25/h3,5-8,10-11,13H,1-2,4,9,12H2
InChIKeyDINLGAHDJADLJD-UHFFFAOYSA-N
XLogP5.36
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.82
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde?
The IUPAC name of 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde (CID 166715613) is 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde is O=CCC1CC=C(c2ccc(F)c(OCc3ccc(Cl)cc3F)n2)CC1.
What is the InChIKey of 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde?
The InChIKey is DINLGAHDJADLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2NO2/c21-16-6-5-15(18(23)11-16)12-26-20-17(22)7-8-19(24-20)14-3-1-13(2-4-14)9-10-25/h3,5-8,10-11,13H,1-2,4,9,12H2.
What are the key properties of 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde?
2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde has a molecular weight of 377.82 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde is sourced from PubChem (CID 166715613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).