4-[4-(2-chloroethoxy)phenyl]-2-phenylbutanal

C18H19ClO2 — CID 87166242

IUPAC4-[4-(2-chloroethoxy)phenyl]-2-phenylbutanal
SMILESO=CC(CCc1ccc(OCCCl)cc1)c1ccccc1
InChIInChI=1S/C18H19ClO2/c19-12-13-21-18-10-7-15(8-11-18)6-9-17(14-20)16-4-2-1-3-5-16/h1-5,7-8,10-11,14,17H,6,9,12-13H2
InChIKeyHNPCHMIXPACICZ-UHFFFAOYSA-N
MW302.80 g/mol
LogP4.22
Rot. Bonds8

About 4-[4-(2-chloroethoxy)phenyl]-2-phenylbutanal

4-[4-(2-chloroethoxy)phenyl]-2-phenylbutanal (PubChem CID 87166242) has the molecular formula C18H19ClO2 and a molecular weight of 302.80 g/mol. Its IUPAC name is 4-[4-(2-chloroethoxy)phenyl]-2-phenylbutanal.

Molecular Properties

Compound Name4-[4-(2-chloroethoxy)phenyl]-2-phenylbutanal
PubChem CID87166242
Molecular FormulaC18H19ClO2
Molecular Weight302.80 g/mol
Exact Mass302.11
IUPAC Name4-[4-(2-chloroethoxy)phenyl]-2-phenylbutanal
SMILESO=CC(CCc1ccc(OCCCl)cc1)c1ccccc1
InChIInChI=1S/C18H19ClO2/c19-12-13-21-18-10-7-15(8-11-18)6-9-17(14-20)16-4-2-1-3-5-16/h1-5,7-8,10-11,14,17H,6,9,12-13H2
InChIKeyHNPCHMIXPACICZ-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chloroethoxy)phenyl]-2-phenylbutanal?
The IUPAC name of 4-[4-(2-chloroethoxy)phenyl]-2-phenylbutanal (CID 87166242) is 4-[4-(2-chloroethoxy)phenyl]-2-phenylbutanal.
What is the SMILES notation for 4-[4-(2-chloroethoxy)phenyl]-2-phenylbutanal?
The canonical SMILES for 4-[4-(2-chloroethoxy)phenyl]-2-phenylbutanal is O=CC(CCc1ccc(OCCCl)cc1)c1ccccc1.
What is the InChIKey of 4-[4-(2-chloroethoxy)phenyl]-2-phenylbutanal?
The InChIKey is HNPCHMIXPACICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO2/c19-12-13-21-18-10-7-15(8-11-18)6-9-17(14-20)16-4-2-1-3-5-16/h1-5,7-8,10-11,14,17H,6,9,12-13H2.
What are the key properties of 4-[4-(2-chloroethoxy)phenyl]-2-phenylbutanal?
4-[4-(2-chloroethoxy)phenyl]-2-phenylbutanal has a molecular weight of 302.80 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chloroethoxy)phenyl]-2-phenylbutanal is sourced from PubChem (CID 87166242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).