5-[[1-(2-formyl-3-hydroxybenzoyl)piperidin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-4-carbaldehyde

C23H23NO6 — CID 170292058

IUPAC5-[[1-(2-formyl-3-hydroxybenzoyl)piperidin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-4-carbaldehyde
SMILESO=Cc1c(O)cccc1C(=O)N1CCCCC1COc1ccc2c(c1C=O)CCO2
InChIInChI=1S/C23H23NO6/c25-12-18-17(5-3-6-20(18)27)23(28)24-10-2-1-4-15(24)14-30-22-8-7-21-16(9-11-29-21)19(22)13-26/h3,5-8,12-13,15,27H,1-2,4,9-11,14H2
InChIKeyPPNHJAJWNSIBEM-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.03
Rot. Bonds6

About 5-[[1-(2-formyl-3-hydroxybenzoyl)piperidin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-4-carbaldehyde

5-[[1-(2-formyl-3-hydroxybenzoyl)piperidin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-4-carbaldehyde (PubChem CID 170292058) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is 5-[[1-(2-formyl-3-hydroxybenzoyl)piperidin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-4-carbaldehyde.

Molecular Properties

Compound Name5-[[1-(2-formyl-3-hydroxybenzoyl)piperidin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-4-carbaldehyde
PubChem CID170292058
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name5-[[1-(2-formyl-3-hydroxybenzoyl)piperidin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-4-carbaldehyde
SMILESO=Cc1c(O)cccc1C(=O)N1CCCCC1COc1ccc2c(c1C=O)CCO2
InChIInChI=1S/C23H23NO6/c25-12-18-17(5-3-6-20(18)27)23(28)24-10-2-1-4-15(24)14-30-22-8-7-21-16(9-11-29-21)19(22)13-26/h3,5-8,12-13,15,27H,1-2,4,9-11,14H2
InChIKeyPPNHJAJWNSIBEM-UHFFFAOYSA-N
XLogP3.03
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R)-1-(2-formylbenzoyl)piperidin-2-yl]methoxy]-6-hydroxybenzaldehyde
CID 146525211
2-hydroxy-6-[[1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde
CID 118953502
2-[(3S)-3-[(2-formyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]-6-hydroxybenzaldehyde
CID 146464571
2-[3-[(2-formyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]-6-hydroxybenzaldehyde
CID 146464572
3-[(2S)-2-[(2-ethenyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]pyridine-2-carbaldehyde
CID 157229050
2-hydroxy-6-[[(2S)-1-(6-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde
CID 86295709
2-[(3S)-3-[(2-formylphenoxy)methyl]morpholine-4-carbonyl]-6-hydroxybenzaldehyde
CID 146464658
2-chloro-6-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]piperidine-1-carbonyl]benzaldehyde
CID 146580816
2-[[(3S)-4-(2-formylbenzoyl)morpholin-3-yl]methoxy]-6-hydroxybenzaldehyde
CID 146525169
6-[[(2S)-1-(5-fluoro-2-formylbenzoyl)piperidin-2-yl]methoxy]-3-[(5S)-4-(2-formylbenzoyl)-5-[(2-formyl-3-hydroxyphenoxy)methyl]morpholin-2-yl]-2-hydroxybenzaldehyde
CID 146534485
2-[(3S)-3-[(2-ethenyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]benzaldehyde
CID 160600088
2-hydroxy-6-[2-[(2S)-1-[2-(2-hydroxyethyl)benzoyl]piperidin-2-yl]ethoxy]benzaldehyde
CID 146616677

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-formyl-3-hydroxybenzoyl)piperidin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-4-carbaldehyde?
The IUPAC name of 5-[[1-(2-formyl-3-hydroxybenzoyl)piperidin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-4-carbaldehyde (CID 170292058) is 5-[[1-(2-formyl-3-hydroxybenzoyl)piperidin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-4-carbaldehyde.
What is the SMILES notation for 5-[[1-(2-formyl-3-hydroxybenzoyl)piperidin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-4-carbaldehyde?
The canonical SMILES for 5-[[1-(2-formyl-3-hydroxybenzoyl)piperidin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-4-carbaldehyde is O=Cc1c(O)cccc1C(=O)N1CCCCC1COc1ccc2c(c1C=O)CCO2.
What is the InChIKey of 5-[[1-(2-formyl-3-hydroxybenzoyl)piperidin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-4-carbaldehyde?
The InChIKey is PPNHJAJWNSIBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c25-12-18-17(5-3-6-20(18)27)23(28)24-10-2-1-4-15(24)14-30-22-8-7-21-16(9-11-29-21)19(22)13-26/h3,5-8,12-13,15,27H,1-2,4,9-11,14H2.
What are the key properties of 5-[[1-(2-formyl-3-hydroxybenzoyl)piperidin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-4-carbaldehyde?
5-[[1-(2-formyl-3-hydroxybenzoyl)piperidin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-4-carbaldehyde has a molecular weight of 409.44 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-formyl-3-hydroxybenzoyl)piperidin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-4-carbaldehyde is sourced from PubChem (CID 170292058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).