3-chloro-4-(3-phenylprop-2-enoxy)benzaldehyde

C16H13ClO2 — CID 76914544

IUPAC3-chloro-4-(3-phenylprop-2-enoxy)benzaldehyde
SMILESO=Cc1ccc(OCC=Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H13ClO2/c17-15-11-14(12-18)8-9-16(15)19-10-4-7-13-5-2-1-3-6-13/h1-9,11-12H,10H2
InChIKeyKWYGKMNIOOLHEE-UHFFFAOYSA-N
MW272.73 g/mol
LogP4.24
Rot. Bonds5

About 3-chloro-4-(3-phenylprop-2-enoxy)benzaldehyde

3-chloro-4-(3-phenylprop-2-enoxy)benzaldehyde (PubChem CID 76914544) has the molecular formula C16H13ClO2 and a molecular weight of 272.73 g/mol. Its IUPAC name is 3-chloro-4-(3-phenylprop-2-enoxy)benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-(3-phenylprop-2-enoxy)benzaldehyde
PubChem CID76914544
Molecular FormulaC16H13ClO2
Molecular Weight272.73 g/mol
Exact Mass272.06
IUPAC Name3-chloro-4-(3-phenylprop-2-enoxy)benzaldehyde
SMILESO=Cc1ccc(OCC=Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H13ClO2/c17-15-11-14(12-18)8-9-16(15)19-10-4-7-13-5-2-1-3-6-13/h1-9,11-12H,10H2
InChIKeyKWYGKMNIOOLHEE-UHFFFAOYSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-but-2-enoxy-3-chlorobenzaldehyde
CID 76914545
3-(3-phenylprop-2-enoxy)benzaldehyde
CID 53409573
5-methyl-2-(3-phenylprop-2-enoxy)benzaldehyde
CID 77011403
4-(2-bromoethoxy)-3-chlorobenzaldehyde
CID 71756025
3-chloro-4-(4-oxo-4-phenylbutoxy)benzaldehyde
CID 62032561
5-chloro-2-[(E)-3-phenylprop-2-enoxy]benzamide
CID 27266848
2-[(E)-3-phenylprop-2-enoxy]phenol
CID 12554327
3-bromo-4-[(E)-3-phenylprop-2-enoxy]benzoic acid
CID 82801750
3-chloro-4-[(4-chlorophenyl)methoxy]benzaldehyde
CID 818787
2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethyl)-3-chlorophenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-3-chlorophenyl]acetic acid
CID 89362805
4-(10-bromodecoxy)-3-chlorobenzaldehyde
CID 134562516
3-chloro-4-(2-methylsulfanylethoxy)benzaldehyde
CID 115897536

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-phenylprop-2-enoxy)benzaldehyde?
The IUPAC name of 3-chloro-4-(3-phenylprop-2-enoxy)benzaldehyde (CID 76914544) is 3-chloro-4-(3-phenylprop-2-enoxy)benzaldehyde.
What is the SMILES notation for 3-chloro-4-(3-phenylprop-2-enoxy)benzaldehyde?
The canonical SMILES for 3-chloro-4-(3-phenylprop-2-enoxy)benzaldehyde is O=Cc1ccc(OCC=Cc2ccccc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(3-phenylprop-2-enoxy)benzaldehyde?
The InChIKey is KWYGKMNIOOLHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO2/c17-15-11-14(12-18)8-9-16(15)19-10-4-7-13-5-2-1-3-6-13/h1-9,11-12H,10H2.
What are the key properties of 3-chloro-4-(3-phenylprop-2-enoxy)benzaldehyde?
3-chloro-4-(3-phenylprop-2-enoxy)benzaldehyde has a molecular weight of 272.73 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-phenylprop-2-enoxy)benzaldehyde is sourced from PubChem (CID 76914544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).