3-[4-(3-hydroxyprop-1-ynyl)phenoxy]-4-methoxybenzaldehyde

C17H14O4 — CID 10731583

IUPAC3-[4-(3-hydroxyprop-1-ynyl)phenoxy]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1Oc1ccc(C#CCO)cc1
InChIInChI=1S/C17H14O4/c1-20-16-9-6-14(12-19)11-17(16)21-15-7-4-13(5-8-15)3-2-10-18/h4-9,11-12,18H,10H2,1H3
InChIKeyHGIXDIGAUKZSKD-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.64
Rot. Bonds4

About 3-[4-(3-hydroxyprop-1-ynyl)phenoxy]-4-methoxybenzaldehyde

3-[4-(3-hydroxyprop-1-ynyl)phenoxy]-4-methoxybenzaldehyde (PubChem CID 10731583) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[4-(3-hydroxyprop-1-ynyl)phenoxy]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[4-(3-hydroxyprop-1-ynyl)phenoxy]-4-methoxybenzaldehyde
PubChem CID10731583
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name3-[4-(3-hydroxyprop-1-ynyl)phenoxy]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1Oc1ccc(C#CCO)cc1
InChIInChI=1S/C17H14O4/c1-20-16-9-6-14(12-19)11-17(16)21-15-7-4-13(5-8-15)3-2-10-18/h4-9,11-12,18H,10H2,1H3
InChIKeyHGIXDIGAUKZSKD-UHFFFAOYSA-N
XLogP2.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxy-3-methylphenyl)prop-2-yn-1-ol
CID 60799682
4-(2,4-dimethoxyphenoxy)benzaldehyde
CID 118874779
3-[4-(2-fluorophenoxy)phenyl]prop-2-yn-1-ol
CID 54137190
4-methoxy-3-pent-1-ynoxybenzaldehyde
CID 86641901
4-[[4-(hydroxymethoxy)phenyl]methoxy]-3-methoxybenzaldehyde
CID 168793636
4-(4-formyl-2-methoxyphenoxy)benzene-1,2-dicarbonitrile
CID 16762075
3,4-dimethoxybenzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 174683420
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
3-(4-methoxy-3-nitrophenyl)prop-2-yn-1-ol
CID 169485534
carbanide;3,4-dimethoxybenzaldehyde;1,2-dimethoxy-4-methylbenzene;palladium
CID 158784293
(5-formyl-2-methoxyphenoxy)boronic acid
CID 139979594
3-(3-hydroxyprop-1-ynyl)-5-methylbenzaldehyde
CID 58369566

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-hydroxyprop-1-ynyl)phenoxy]-4-methoxybenzaldehyde?
The IUPAC name of 3-[4-(3-hydroxyprop-1-ynyl)phenoxy]-4-methoxybenzaldehyde (CID 10731583) is 3-[4-(3-hydroxyprop-1-ynyl)phenoxy]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[4-(3-hydroxyprop-1-ynyl)phenoxy]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[4-(3-hydroxyprop-1-ynyl)phenoxy]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1Oc1ccc(C#CCO)cc1.
What is the InChIKey of 3-[4-(3-hydroxyprop-1-ynyl)phenoxy]-4-methoxybenzaldehyde?
The InChIKey is HGIXDIGAUKZSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4/c1-20-16-9-6-14(12-19)11-17(16)21-15-7-4-13(5-8-15)3-2-10-18/h4-9,11-12,18H,10H2,1H3.
What are the key properties of 3-[4-(3-hydroxyprop-1-ynyl)phenoxy]-4-methoxybenzaldehyde?
3-[4-(3-hydroxyprop-1-ynyl)phenoxy]-4-methoxybenzaldehyde has a molecular weight of 282.30 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-hydroxyprop-1-ynyl)phenoxy]-4-methoxybenzaldehyde is sourced from PubChem (CID 10731583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).