4-(1,3-benzodioxol-5-ylmethoxy)-3-methylbenzaldehyde

C16H14O4 — CID 79111108

IUPAC4-(1,3-benzodioxol-5-ylmethoxy)-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14O4/c1-11-6-12(8-17)2-4-14(11)18-9-13-3-5-15-16(7-13)20-10-19-15/h2-8H,9-10H2,1H3
InChIKeyYVXKTIUXONSWLC-UHFFFAOYSA-N
MW270.28 g/mol
LogP3.12
Rot. Bonds4

About 4-(1,3-benzodioxol-5-ylmethoxy)-3-methylbenzaldehyde

4-(1,3-benzodioxol-5-ylmethoxy)-3-methylbenzaldehyde (PubChem CID 79111108) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethoxy)-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethoxy)-3-methylbenzaldehyde
PubChem CID79111108
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name4-(1,3-benzodioxol-5-ylmethoxy)-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14O4/c1-11-6-12(8-17)2-4-14(11)18-9-13-3-5-15-16(7-13)20-10-19-15/h2-8H,9-10H2,1H3
InChIKeyYVXKTIUXONSWLC-UHFFFAOYSA-N
XLogP3.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,4-dichlorophenyl)methoxy]-3-methylbenzaldehyde
CID 23073341
1-[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromophenyl]ethanone
CID 78906397
2-(1,3-benzodioxol-5-ylmethoxy)aniline
CID 11791381
[4-(1,3-benzodioxol-5-ylmethoxy)-6-methyl-3-pyridinyl]methanamine
CID 81253350
2-(1,3-benzodioxol-5-yl)-1-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 166477295
1-(1,3-benzodioxol-5-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]methanamine
CID 4719538
(E)-3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]prop-2-enamide
CID 170878016
2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzenecarbothioamide
CID 62494738
3-methyl-4-[(2-methylphenyl)methoxy]benzaldehyde;(E)-4-[3-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one
CID 162258184
5-[(2-chloro-4-nitrophenoxy)methyl]-1,3-benzodioxole
CID 7509245
1-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanamine
CID 43189048
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethoxy)-3-methylbenzaldehyde?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethoxy)-3-methylbenzaldehyde (CID 79111108) is 4-(1,3-benzodioxol-5-ylmethoxy)-3-methylbenzaldehyde.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethoxy)-3-methylbenzaldehyde?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethoxy)-3-methylbenzaldehyde is Cc1cc(C=O)ccc1OCc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethoxy)-3-methylbenzaldehyde?
The InChIKey is YVXKTIUXONSWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c1-11-6-12(8-17)2-4-14(11)18-9-13-3-5-15-16(7-13)20-10-19-15/h2-8H,9-10H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethoxy)-3-methylbenzaldehyde?
4-(1,3-benzodioxol-5-ylmethoxy)-3-methylbenzaldehyde has a molecular weight of 270.28 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethoxy)-3-methylbenzaldehyde is sourced from PubChem (CID 79111108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).