2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxybenzaldehyde

C22H24O5 — CID 58773594

IUPAC2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxybenzaldehyde
SMILESCCOc1cc(C#Cc2cc(OC)c(OC(C)C)cc2C=O)ccc1OC
InChIInChI=1S/C22H24O5/c1-6-26-21-11-16(8-10-19(21)24-4)7-9-17-12-20(25-5)22(27-15(2)3)13-18(17)14-23/h8,10-15H,6H2,1-5H3
InChIKeyARQQHBHFIVTYAO-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.10
Rot. Bonds7

About 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxybenzaldehyde

2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxybenzaldehyde (PubChem CID 58773594) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxybenzaldehyde.

Molecular Properties

Compound Name2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxybenzaldehyde
PubChem CID58773594
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxybenzaldehyde
SMILESCCOc1cc(C#Cc2cc(OC)c(OC(C)C)cc2C=O)ccc1OC
InChIInChI=1S/C22H24O5/c1-6-26-21-11-16(8-10-19(21)24-4)7-9-17-12-20(25-5)22(27-15(2)3)13-18(17)14-23/h8,10-15H,6H2,1-5H3
InChIKeyARQQHBHFIVTYAO-UHFFFAOYSA-N
XLogP4.10
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate
CID 159980182
2-(2-formyl-5-methoxy-4-propan-2-yloxyphenyl)sulfanyl-4-methoxy-5-propan-2-yloxybenzaldehyde
CID 90790776
2-(4-chlorobut-1-ynyl)-4,5-dimethoxybenzaldehyde
CID 170468560
2-ethoxy-4-propan-2-yloxybenzaldehyde
CID 141193639
4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynamide
CID 170473909
4-(2-ethoxy-4-formylphenoxy)-3-methoxybenzaldehyde
CID 174408807
2-(4-ethoxy-3-methoxyphenyl)propanal
CID 134639564
methyl 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynoate
CID 170470334
2-ethoxy-1-methoxy-4-propan-2-ylbenzene
CID 22087689
1-(2-benzylsulfanyl-4-methoxy-5-propan-2-yloxyphenyl)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-yn-1-one
CID 69306163
4-[2-(6-ethoxy-3-pyridinyl)ethynyl]-2-(hydroxymethoxy)benzaldehyde;methoxymethane
CID 143982718
1-methoxy-4-(4-methoxy-3-propan-2-yloxyphenyl)-2-propan-2-yloxybenzene
CID 101106893

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxybenzaldehyde?
The IUPAC name of 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxybenzaldehyde (CID 58773594) is 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxybenzaldehyde.
What is the SMILES notation for 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxybenzaldehyde?
The canonical SMILES for 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxybenzaldehyde is CCOc1cc(C#Cc2cc(OC)c(OC(C)C)cc2C=O)ccc1OC.
What is the InChIKey of 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxybenzaldehyde?
The InChIKey is ARQQHBHFIVTYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O5/c1-6-26-21-11-16(8-10-19(21)24-4)7-9-17-12-20(25-5)22(27-15(2)3)13-18(17)14-23/h8,10-15H,6H2,1-5H3.
What are the key properties of 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxybenzaldehyde?
2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxybenzaldehyde has a molecular weight of 368.43 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxybenzaldehyde is sourced from PubChem (CID 58773594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).