4-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde

C19H22O4 — CID 2264220

IUPAC4-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCCCOc1cc(C)ccc1C
InChIInChI=1S/C19H22O4/c1-14-5-6-15(2)18(11-14)23-10-4-9-22-17-8-7-16(13-20)12-19(17)21-3/h5-8,11-13H,4,9-10H2,1-3H3
InChIKeyCNSMKECTWYGRHN-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.97
Rot. Bonds8

About 4-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde

4-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde (PubChem CID 2264220) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 4-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
PubChem CID2264220
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name4-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCCCOc1cc(C)ccc1C
InChIInChI=1S/C19H22O4/c1-14-5-6-15(2)18(11-14)23-10-4-9-22-17-8-7-16(13-20)12-19(17)21-3/h5-8,11-13H,4,9-10H2,1-3H3
InChIKeyCNSMKECTWYGRHN-UHFFFAOYSA-N
XLogP3.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-chloro-5-methylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2292017
4-[3-(2-iodo-4-methylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2282969
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2284376
4-[3-(4-bromo-2,6-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2282859
carbanide;3,4-dimethoxybenzaldehyde;1,2-dimethoxy-4-methylbenzene;palladium
CID 158784293
3-butoxy-4-methylbenzaldehyde
CID 91636264
1-[3-(2,4-dimethylphenoxy)propoxy]-2-methoxy-4-methylbenzene
CID 2284068
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
3-methoxy-4-[2-(3-methoxypropoxy)ethoxy]benzaldehyde
CID 103179915
4-[3-(4-bromo-2-chlorophenoxy)propoxy]-3-methoxybenzaldehyde
CID 2283415

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde?
The IUPAC name of 4-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde (CID 2264220) is 4-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde?
The canonical SMILES for 4-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde is COc1cc(C=O)ccc1OCCCOc1cc(C)ccc1C.
What is the InChIKey of 4-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde?
The InChIKey is CNSMKECTWYGRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-14-5-6-15(2)18(11-14)23-10-4-9-22-17-8-7-16(13-20)12-19(17)21-3/h5-8,11-13H,4,9-10H2,1-3H3.
What are the key properties of 4-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde?
4-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde has a molecular weight of 314.38 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 2264220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).