3-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde

C23H19ClO5 — CID 118434771

IUPAC3-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde
SMILESCc1c(COc2ccc(C=O)c(O)c2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H19ClO5/c1-14-17(13-29-20-8-6-16(12-25)23(26)22(20)24)3-2-4-18(14)15-5-7-19-21(11-15)28-10-9-27-19/h2-8,11-12,26H,9-10,13H2,1H3
InChIKeyLJIBOFMMNPROGR-UHFFFAOYSA-N
MW410.85 g/mol
LogP5.18
Rot. Bonds5

About 3-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde

3-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde (PubChem CID 118434771) has the molecular formula C23H19ClO5 and a molecular weight of 410.85 g/mol. Its IUPAC name is 3-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name3-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde
PubChem CID118434771
Molecular FormulaC23H19ClO5
Molecular Weight410.85 g/mol
Exact Mass410.09
IUPAC Name3-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde
SMILESCc1c(COc2ccc(C=O)c(O)c2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H19ClO5/c1-14-17(13-29-20-8-6-16(12-25)23(26)22(20)24)3-2-4-18(14)15-5-7-19-21(11-15)28-10-9-27-19/h2-8,11-12,26H,9-10,13H2,1H3
InChIKeyLJIBOFMMNPROGR-UHFFFAOYSA-N
XLogP5.18
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.85
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-methoxybenzaldehyde
CID 155375209
5-chloro-2-[(6-chloro-2-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde
CID 155375207
5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(4-fluorophenyl)methoxy]benzaldehyde
CID 155375219
5-chloro-2-[(2,4-difluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde
CID 155375201
5-chloro-2-[(3-chloro-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde
CID 155375197
5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(pyridin-3-ylmethoxy)benzaldehyde
CID 155375186
N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]-2-pyridinyl]acetamide
CID 118435201
5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carboxylic acid
CID 166471430
5-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formyl-4-methylphenoxy]methyl]-2-fluorobenzonitrile
CID 118434864
3-chloro-2-hydroxy-4-[[3-[3-[(4-methoxyphenyl)methoxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 172690476
(2R)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;ethane
CID 144947400
3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formyl-3-methylphenoxy]methyl]benzonitrile
CID 118434950

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde?
The IUPAC name of 3-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde (CID 118434771) is 3-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde.
What is the SMILES notation for 3-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde?
The canonical SMILES for 3-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde is Cc1c(COc2ccc(C=O)c(O)c2Cl)cccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde?
The InChIKey is LJIBOFMMNPROGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClO5/c1-14-17(13-29-20-8-6-16(12-25)23(26)22(20)24)3-2-4-18(14)15-5-7-19-21(11-15)28-10-9-27-19/h2-8,11-12,26H,9-10,13H2,1H3.
What are the key properties of 3-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde?
3-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde has a molecular weight of 410.85 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde is sourced from PubChem (CID 118434771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).