4-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethoxy]-3-methoxybenzaldehyde

C18H19NO5 — CID 123822399

IUPAC4-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCCn1c(O)c2c(c1O)CC=CC2
InChIInChI=1S/C18H19NO5/c1-23-16-10-12(11-20)6-7-15(16)24-9-8-19-17(21)13-4-2-3-5-14(13)18(19)22/h2-3,6-7,10-11,21-22H,4-5,8-9H2,1H3
InChIKeyOAJZWCKDUDNNFQ-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.45
Rot. Bonds6

About 4-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethoxy]-3-methoxybenzaldehyde

4-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethoxy]-3-methoxybenzaldehyde (PubChem CID 123822399) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 4-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethoxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethoxy]-3-methoxybenzaldehyde
PubChem CID123822399
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name4-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCCn1c(O)c2c(c1O)CC=CC2
InChIInChI=1S/C18H19NO5/c1-23-16-10-12(11-20)6-7-15(16)24-9-8-19-17(21)13-4-2-3-5-14(13)18(19)22/h2-3,6-7,10-11,21-22H,4-5,8-9H2,1H3
InChIKeyOAJZWCKDUDNNFQ-UHFFFAOYSA-N
XLogP2.45
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxybenzaldehyde
CID 123971235
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde
CID 99991929
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
4-(3-amino-3-hydroxypropoxy)-3-methoxybenzaldehyde
CID 174439542
4-(8-hydroxyoctoxy)-3-methoxybenzaldehyde
CID 59839085
4-methoxy-3-(2-pyrrol-1-ylethoxy)benzaldehyde
CID 141375491
4-methoxy-3-(2-morpholin-4-ylethoxy)benzaldehyde
CID 3251033
4-[(Z)-4-(4-formyl-2-methoxyphenoxy)but-2-enoxy]-3-methoxybenzaldehyde
CID 53375790
4-(3-hydroxypentoxy)-3-methoxybenzaldehyde
CID 174669406
4-(3-azidopropoxy)-3-methoxybenzaldehyde
CID 54769990

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethoxy]-3-methoxybenzaldehyde?
The IUPAC name of 4-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethoxy]-3-methoxybenzaldehyde (CID 123822399) is 4-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethoxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethoxy]-3-methoxybenzaldehyde?
The canonical SMILES for 4-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethoxy]-3-methoxybenzaldehyde is COc1cc(C=O)ccc1OCCn1c(O)c2c(c1O)CC=CC2.
What is the InChIKey of 4-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethoxy]-3-methoxybenzaldehyde?
The InChIKey is OAJZWCKDUDNNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-23-16-10-12(11-20)6-7-15(16)24-9-8-19-17(21)13-4-2-3-5-14(13)18(19)22/h2-3,6-7,10-11,21-22H,4-5,8-9H2,1H3.
What are the key properties of 4-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethoxy]-3-methoxybenzaldehyde?
4-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethoxy]-3-methoxybenzaldehyde has a molecular weight of 329.35 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethoxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 123822399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).