4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxybenzaldehyde

C14H15NO5 — CID 123971235

IUPAC4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCCn1c(O)ccc1O
InChIInChI=1S/C14H15NO5/c1-19-12-8-10(9-16)2-3-11(12)20-7-6-15-13(17)4-5-14(15)18/h2-5,8-9,17-18H,6-7H2,1H3
InChIKeyQGIAYJYFFQEZCO-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.80
Rot. Bonds6

About 4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxybenzaldehyde

4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxybenzaldehyde (PubChem CID 123971235) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxybenzaldehyde
PubChem CID123971235
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCCn1c(O)ccc1O
InChIInChI=1S/C14H15NO5/c1-19-12-8-10(9-16)2-3-11(12)20-7-6-15-13(17)4-5-14(15)18/h2-5,8-9,17-18H,6-7H2,1H3
InChIKeyQGIAYJYFFQEZCO-UHFFFAOYSA-N
XLogP1.80
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethoxy]-3-methoxybenzaldehyde
CID 123822399
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxybenzaldehyde
CID 123539876
4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde
CID 99991929
4-(8-hydroxyoctoxy)-3-methoxybenzaldehyde
CID 59839085
4-(3-amino-3-hydroxypropoxy)-3-methoxybenzaldehyde
CID 174439542
4-methoxy-3-(2-pyrrol-1-ylethoxy)benzaldehyde
CID 141375491
4-[(Z)-4-(4-formyl-2-methoxyphenoxy)but-2-enoxy]-3-methoxybenzaldehyde
CID 53375790
4-(3-hydroxypentoxy)-3-methoxybenzaldehyde
CID 174669406
methyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 882523

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxybenzaldehyde?
The IUPAC name of 4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxybenzaldehyde (CID 123971235) is 4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxybenzaldehyde?
The canonical SMILES for 4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxybenzaldehyde is COc1cc(C=O)ccc1OCCn1c(O)ccc1O.
What is the InChIKey of 4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxybenzaldehyde?
The InChIKey is QGIAYJYFFQEZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-19-12-8-10(9-16)2-3-11(12)20-7-6-15-13(17)4-5-14(15)18/h2-5,8-9,17-18H,6-7H2,1H3.
What are the key properties of 4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxybenzaldehyde?
4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxybenzaldehyde has a molecular weight of 277.28 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 123971235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).