2-[4-(4-chloro-2-fluorophenyl)-3-methoxyphenyl]propanal

C16H14ClFO2 — CID 21412658

IUPAC2-[4-(4-chloro-2-fluorophenyl)-3-methoxyphenyl]propanal
SMILESCOc1cc(C(C)C=O)ccc1-c1ccc(Cl)cc1F
InChIInChI=1S/C16H14ClFO2/c1-10(9-19)11-3-5-14(16(7-11)20-2)13-6-4-12(17)8-15(13)18/h3-10H,1-2H3
InChIKeyVBFLUCIGUGAYJU-UHFFFAOYSA-N
MW292.74 g/mol
LogP4.46
Rot. Bonds4

About 2-[4-(4-chloro-2-fluorophenyl)-3-methoxyphenyl]propanal

2-[4-(4-chloro-2-fluorophenyl)-3-methoxyphenyl]propanal (PubChem CID 21412658) has the molecular formula C16H14ClFO2 and a molecular weight of 292.74 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-fluorophenyl)-3-methoxyphenyl]propanal.

Molecular Properties

Compound Name2-[4-(4-chloro-2-fluorophenyl)-3-methoxyphenyl]propanal
PubChem CID21412658
Molecular FormulaC16H14ClFO2
Molecular Weight292.74 g/mol
Exact Mass292.07
IUPAC Name2-[4-(4-chloro-2-fluorophenyl)-3-methoxyphenyl]propanal
SMILESCOc1cc(C(C)C=O)ccc1-c1ccc(Cl)cc1F
InChIInChI=1S/C16H14ClFO2/c1-10(9-19)11-3-5-14(16(7-11)20-2)13-6-4-12(17)8-15(13)18/h3-10H,1-2H3
InChIKeyVBFLUCIGUGAYJU-UHFFFAOYSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-chloro-2-fluorophenyl)-3-methoxyphenyl]propanal?
The IUPAC name of 2-[4-(4-chloro-2-fluorophenyl)-3-methoxyphenyl]propanal (CID 21412658) is 2-[4-(4-chloro-2-fluorophenyl)-3-methoxyphenyl]propanal.
What is the SMILES notation for 2-[4-(4-chloro-2-fluorophenyl)-3-methoxyphenyl]propanal?
The canonical SMILES for 2-[4-(4-chloro-2-fluorophenyl)-3-methoxyphenyl]propanal is COc1cc(C(C)C=O)ccc1-c1ccc(Cl)cc1F.
What is the InChIKey of 2-[4-(4-chloro-2-fluorophenyl)-3-methoxyphenyl]propanal?
The InChIKey is VBFLUCIGUGAYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFO2/c1-10(9-19)11-3-5-14(16(7-11)20-2)13-6-4-12(17)8-15(13)18/h3-10H,1-2H3.
What are the key properties of 2-[4-(4-chloro-2-fluorophenyl)-3-methoxyphenyl]propanal?
2-[4-(4-chloro-2-fluorophenyl)-3-methoxyphenyl]propanal has a molecular weight of 292.74 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-fluorophenyl)-3-methoxyphenyl]propanal is sourced from PubChem (CID 21412658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).