4-(4-chloro-3-ethylphenoxy)-3-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde

C23H23ClN2O3 — CID 86683818

IUPAC4-(4-chloro-3-ethylphenoxy)-3-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde
SMILESCCc1cc(Oc2ccc(C=O)cc2-c2ccnn2C2CCCCO2)ccc1Cl
InChIInChI=1S/C23H23ClN2O3/c1-2-17-14-18(7-8-20(17)24)29-22-9-6-16(15-27)13-19(22)21-10-11-25-26(21)23-5-3-4-12-28-23/h6-11,13-15,23H,2-5,12H2,1H3
InChIKeyDVDQHUFSWGQXKQ-UHFFFAOYSA-N
MW410.90 g/mol
LogP6.07
Rot. Bonds6

About 4-(4-chloro-3-ethylphenoxy)-3-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde

4-(4-chloro-3-ethylphenoxy)-3-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde (PubChem CID 86683818) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is 4-(4-chloro-3-ethylphenoxy)-3-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde.

Molecular Properties

Compound Name4-(4-chloro-3-ethylphenoxy)-3-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde
PubChem CID86683818
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC Name4-(4-chloro-3-ethylphenoxy)-3-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde
SMILESCCc1cc(Oc2ccc(C=O)cc2-c2ccnn2C2CCCCO2)ccc1Cl
InChIInChI=1S/C23H23ClN2O3/c1-2-17-14-18(7-8-20(17)24)29-22-9-6-16(15-27)13-19(22)21-10-11-25-26(21)23-5-3-4-12-28-23/h6-11,13-15,23H,2-5,12H2,1H3
InChIKeyDVDQHUFSWGQXKQ-UHFFFAOYSA-N
XLogP6.07
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.90
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-ethylphenoxy)-3-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde?
The IUPAC name of 4-(4-chloro-3-ethylphenoxy)-3-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde (CID 86683818) is 4-(4-chloro-3-ethylphenoxy)-3-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde.
What is the SMILES notation for 4-(4-chloro-3-ethylphenoxy)-3-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde?
The canonical SMILES for 4-(4-chloro-3-ethylphenoxy)-3-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde is CCc1cc(Oc2ccc(C=O)cc2-c2ccnn2C2CCCCO2)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-ethylphenoxy)-3-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde?
The InChIKey is DVDQHUFSWGQXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3/c1-2-17-14-18(7-8-20(17)24)29-22-9-6-16(15-27)13-19(22)21-10-11-25-26(21)23-5-3-4-12-28-23/h6-11,13-15,23H,2-5,12H2,1H3.
What are the key properties of 4-(4-chloro-3-ethylphenoxy)-3-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde?
4-(4-chloro-3-ethylphenoxy)-3-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde has a molecular weight of 410.90 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-ethylphenoxy)-3-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde is sourced from PubChem (CID 86683818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).