4-[3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxybenzaldehyde

C17H16O4 — CID 89014648

IUPAC4-[3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxybenzaldehyde
SMILESCOc1cc(C2Oc3ccccc3C2CO)ccc1C=O
InChIInChI=1S/C17H16O4/c1-20-16-8-11(6-7-12(16)9-18)17-14(10-19)13-4-2-3-5-15(13)21-17/h2-9,14,17,19H,10H2,1H3
InChIKeyMHVGLWZLPMEISJ-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.72
Rot. Bonds4

About 4-[3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxybenzaldehyde

4-[3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxybenzaldehyde (PubChem CID 89014648) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxybenzaldehyde
PubChem CID89014648
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name4-[3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxybenzaldehyde
SMILESCOc1cc(C2Oc3ccccc3C2CO)ccc1C=O
InChIInChI=1S/C17H16O4/c1-20-16-8-11(6-7-12(16)9-18)17-14(10-19)13-4-2-3-5-15(13)21-17/h2-9,14,17,19H,10H2,1H3
InChIKeyMHVGLWZLPMEISJ-UHFFFAOYSA-N
XLogP2.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
CID 162673565
2-bromo-4-[(2S,3R)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 162668717
[(2R,3S)-5-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methanol
CID 101241547
4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
CID 44715489
2-methoxy-4-[(2S,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 162670180
(3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-one
CID 163092093
(2S,3R)-3-(hydroxymethyl)-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-5-ol
CID 11482661
3-[2-(3,4-dimethoxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
CID 72786314
(2S,3S)-3,5,7-trihydroxy-2-[(2R,3R)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one
CID 124708402
methyl (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate
CID 91885026
2-[4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
CID 78088390
(E)-3-[(2R,3S)-2-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
CID 122395445

Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxybenzaldehyde?
The IUPAC name of 4-[3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxybenzaldehyde (CID 89014648) is 4-[3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxybenzaldehyde.
What is the SMILES notation for 4-[3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxybenzaldehyde?
The canonical SMILES for 4-[3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxybenzaldehyde is COc1cc(C2Oc3ccccc3C2CO)ccc1C=O.
What is the InChIKey of 4-[3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxybenzaldehyde?
The InChIKey is MHVGLWZLPMEISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-20-16-8-11(6-7-12(16)9-18)17-14(10-19)13-4-2-3-5-15(13)21-17/h2-9,14,17,19H,10H2,1H3.
What are the key properties of 4-[3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxybenzaldehyde?
4-[3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxybenzaldehyde has a molecular weight of 284.31 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxybenzaldehyde is sourced from PubChem (CID 89014648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).