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

C20H19ClFNO2 — CID 166715634

IUPAC2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde
SMILESO=CCC1CC=C(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1
InChIInChI=1S/C20H19ClFNO2/c21-17-9-8-16(18(22)12-17)13-25-20-3-1-2-19(23-20)15-6-4-14(5-7-15)10-11-24/h1-3,6,8-9,11-12,14H,4-5,7,10,13H2
InChIKeyXAVHZVQHVMJHNP-UHFFFAOYSA-N
MW359.83 g/mol
LogP5.23
Rot. Bonds6

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

2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde (PubChem CID 166715634) has the molecular formula C20H19ClFNO2 and a molecular weight of 359.83 g/mol. Its IUPAC name is 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde
PubChem CID166715634
Molecular FormulaC20H19ClFNO2
Molecular Weight359.83 g/mol
Exact Mass359.11
IUPAC Name2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde
SMILESO=CCC1CC=C(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1
InChIInChI=1S/C20H19ClFNO2/c21-17-9-8-16(18(22)12-17)13-25-20-3-1-2-19(23-20)15-6-4-14(5-7-15)10-11-24/h1-3,6,8-9,11-12,14H,4-5,7,10,13H2
InChIKeyXAVHZVQHVMJHNP-UHFFFAOYSA-N
XLogP5.23
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.83
LogP ≤ 55.23
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]-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde?
The IUPAC name of 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde (CID 166715634) is 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde is O=CCC1CC=C(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1.
What is the InChIKey of 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde?
The InChIKey is XAVHZVQHVMJHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFNO2/c21-17-9-8-16(18(22)12-17)13-25-20-3-1-2-19(23-20)15-6-4-14(5-7-15)10-11-24/h1-3,6,8-9,11-12,14H,4-5,7,10,13H2.
What are the key properties of 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde?
2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde has a molecular weight of 359.83 g/mol, XLogP of 5.23, 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]-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde is sourced from PubChem (CID 166715634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).