2-(hydroxymethoxy)-4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde

C19H18O4 — CID 143982762

IUPAC2-(hydroxymethoxy)-4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde
SMILESCCCOc1ccc(C#Cc2ccc(C=O)c(OCO)c2)cc1
InChIInChI=1S/C19H18O4/c1-2-11-22-18-9-6-15(7-10-18)3-4-16-5-8-17(13-20)19(12-16)23-14-21/h5-10,12-13,21H,2,11,14H2,1H3
InChIKeyOYSQEWGMDADSFV-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.02
Rot. Bonds6

About 2-(hydroxymethoxy)-4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde

2-(hydroxymethoxy)-4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde (PubChem CID 143982762) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-(hydroxymethoxy)-4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde.

Molecular Properties

Compound Name2-(hydroxymethoxy)-4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde
PubChem CID143982762
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name2-(hydroxymethoxy)-4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde
SMILESCCCOc1ccc(C#Cc2ccc(C=O)c(OCO)c2)cc1
InChIInChI=1S/C19H18O4/c1-2-11-22-18-9-6-15(7-10-18)3-4-16-5-8-17(13-20)19(12-16)23-14-21/h5-10,12-13,21H,2,11,14H2,1H3
InChIKeyOYSQEWGMDADSFV-UHFFFAOYSA-N
XLogP3.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethoxy)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzaldehyde
CID 143982687
4-[2-(6-ethoxy-3-pyridinyl)ethynyl]-2-(hydroxymethoxy)benzaldehyde;methoxymethane
CID 143982718
2-(2-methylpropoxy)-4-propoxybenzaldehyde
CID 43388343
4-fluoro-2-propoxybenzaldehyde
CID 74889364
2-(2-bromoprop-2-enoxy)-4-propoxybenzaldehyde
CID 60874336
2-(2-ethyl-2-hydroxybutoxy)-4-propoxybenzaldehyde
CID 114493979
3,6-bis[2-(4-propoxyphenyl)ethynyl]pyridazine
CID 19984891
2-[3-(dimethylamino)propoxy]-4-propoxybenzaldehyde
CID 114525440
butyl 2-(2-formyl-5-propoxyphenoxy)acetate
CID 60644190
2-(3-ethylsulfonylpropoxy)-4-propoxybenzaldehyde
CID 65092966
4-(4-propoxyphenyl)but-3-yn-1-ol
CID 60800610
3-(2-formyl-5-propoxyphenoxy)-2,2-dimethylpropanoic acid
CID 79623386

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethoxy)-4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde?
The IUPAC name of 2-(hydroxymethoxy)-4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde (CID 143982762) is 2-(hydroxymethoxy)-4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde.
What is the SMILES notation for 2-(hydroxymethoxy)-4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde?
The canonical SMILES for 2-(hydroxymethoxy)-4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde is CCCOc1ccc(C#Cc2ccc(C=O)c(OCO)c2)cc1.
What is the InChIKey of 2-(hydroxymethoxy)-4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde?
The InChIKey is OYSQEWGMDADSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-2-11-22-18-9-6-15(7-10-18)3-4-16-5-8-17(13-20)19(12-16)23-14-21/h5-10,12-13,21H,2,11,14H2,1H3.
What are the key properties of 2-(hydroxymethoxy)-4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde?
2-(hydroxymethoxy)-4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde has a molecular weight of 310.35 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethoxy)-4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde is sourced from PubChem (CID 143982762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).