4-(3-methyl-5-prop-2-enoxyphenoxy)benzaldehyde

C17H16O3 — CID 18512274

IUPAC4-(3-methyl-5-prop-2-enoxyphenoxy)benzaldehyde
SMILESC=CCOc1cc(C)cc(Oc2ccc(C=O)cc2)c1
InChIInChI=1S/C17H16O3/c1-3-8-19-16-9-13(2)10-17(11-16)20-15-6-4-14(12-18)5-7-15/h3-7,9-12H,1,8H2,2H3
InChIKeyJMSNYMJTXRULLJ-UHFFFAOYSA-N
MW268.31 g/mol
LogP4.16
Rot. Bonds6

About 4-(3-methyl-5-prop-2-enoxyphenoxy)benzaldehyde

4-(3-methyl-5-prop-2-enoxyphenoxy)benzaldehyde (PubChem CID 18512274) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-(3-methyl-5-prop-2-enoxyphenoxy)benzaldehyde.

Molecular Properties

Compound Name4-(3-methyl-5-prop-2-enoxyphenoxy)benzaldehyde
PubChem CID18512274
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name4-(3-methyl-5-prop-2-enoxyphenoxy)benzaldehyde
SMILESC=CCOc1cc(C)cc(Oc2ccc(C=O)cc2)c1
InChIInChI=1S/C17H16O3/c1-3-8-19-16-9-13(2)10-17(11-16)20-15-6-4-14(12-18)5-7-15/h3-7,9-12H,1,8H2,2H3
InChIKeyJMSNYMJTXRULLJ-UHFFFAOYSA-N
XLogP4.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-prop-2-enoxybenzene-1,3-dicarbaldehyde
CID 10750177
4-[3-(3,5-dimethylphenoxy)propoxy]benzaldehyde
CID 2219741
4-(4-fluoro-3-prop-2-enoxyphenoxy)benzaldehyde
CID 11403025
1-(4-ethenylphenoxy)-3,5-dimethylbenzene
CID 141340670
3,5-dimethyl-4-prop-2-enoxybenzaldehyde
CID 28932608
3-(4-formylphenoxy)-5-(methoxymethoxy)benzoic acid
CID 23092980
4-[4-[(Z)-1-(3,5-dimethylphenyl)prop-1-en-2-yl]phenoxy]benzaldehyde
CID 59099684
3-(2-hydroxyethoxy)-5-methylbenzaldehyde
CID 170132633
1,4-bis[2-(4-prop-2-enoxyphenyl)ethenyl]benzene
CID 89211050
4-(4-decoxyphenoxy)benzaldehyde
CID 22713263
4-(4-fluorophenoxy)benzaldehyde
CID 3856802
(4-formylphenoxy)methyl-trimethylazanium
CID 102084836

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-5-prop-2-enoxyphenoxy)benzaldehyde?
The IUPAC name of 4-(3-methyl-5-prop-2-enoxyphenoxy)benzaldehyde (CID 18512274) is 4-(3-methyl-5-prop-2-enoxyphenoxy)benzaldehyde.
What is the SMILES notation for 4-(3-methyl-5-prop-2-enoxyphenoxy)benzaldehyde?
The canonical SMILES for 4-(3-methyl-5-prop-2-enoxyphenoxy)benzaldehyde is C=CCOc1cc(C)cc(Oc2ccc(C=O)cc2)c1.
What is the InChIKey of 4-(3-methyl-5-prop-2-enoxyphenoxy)benzaldehyde?
The InChIKey is JMSNYMJTXRULLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-3-8-19-16-9-13(2)10-17(11-16)20-15-6-4-14(12-18)5-7-15/h3-7,9-12H,1,8H2,2H3.
What are the key properties of 4-(3-methyl-5-prop-2-enoxyphenoxy)benzaldehyde?
4-(3-methyl-5-prop-2-enoxyphenoxy)benzaldehyde has a molecular weight of 268.31 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-5-prop-2-enoxyphenoxy)benzaldehyde is sourced from PubChem (CID 18512274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).