ethyl 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-formylphenyl]-4-methoxyphenyl]acetate

C25H25NO5 — CID 58149023

IUPACethyl 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-formylphenyl]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(-c2ccc(-c3ccc(OCC)nc3)cc2C=O)c1
InChIInChI=1S/C25H25NO5/c1-4-30-24-11-8-19(15-26-24)18-7-9-21(20(14-18)16-27)22-12-17(6-10-23(22)29-3)13-25(28)31-5-2/h6-12,14-16H,4-5,13H2,1-3H3
InChIKeyVUBXRYJEFYWEBB-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.74
Rot. Bonds9

About ethyl 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-formylphenyl]-4-methoxyphenyl]acetate

ethyl 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-formylphenyl]-4-methoxyphenyl]acetate (PubChem CID 58149023) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is ethyl 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-formylphenyl]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-formylphenyl]-4-methoxyphenyl]acetate
PubChem CID58149023
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Nameethyl 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-formylphenyl]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(-c2ccc(-c3ccc(OCC)nc3)cc2C=O)c1
InChIInChI=1S/C25H25NO5/c1-4-30-24-11-8-19(15-26-24)18-7-9-21(20(14-18)16-27)22-12-17(6-10-23(22)29-3)13-25(28)31-5-2/h6-12,14-16H,4-5,13H2,1-3H3
InChIKeyVUBXRYJEFYWEBB-UHFFFAOYSA-N
XLogP4.74
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate
CID 66607840
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66607898
ethyl 2-[3-[2-(ethylaminomethyl)-4-fluorophenyl]-4-methoxyphenyl]acetate
CID 58149135
ethyl 2-(6-methoxy-3-pyridinyl)acetate
CID 131699443
[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid
CID 90360455
ethyl 2-[3-[6-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-(6-ethoxy-3-pyridinyl)-6-methylcyclohexa-1,3-dien-1-yl]-4-methoxyphenyl]acetate
CID 163872964
ethyl 2-[4-methoxy-3-[4-methyl-2-(phenoxymethyl)phenyl]phenyl]acetate
CID 58460068
3-methoxy-5-(6-methoxy-3-pyridinyl)-2-methylbenzaldehyde
CID 126763482
ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(5-fluoro-2-pyridinyl)phenyl]-4-methoxyphenyl]acetate
CID 66607227
2-methoxy-5-(6-methyl-3-pyridinyl)benzaldehyde
CID 63157778
ethyl 2-[3-(5,6-difluoroisoquinolin-8-yl)-4-methoxyphenyl]acetate
CID 126597203
4-hydroxy-5-methoxy-2-(6-methoxy-3-pyridinyl)benzaldehyde
CID 22633292

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-formylphenyl]-4-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-formylphenyl]-4-methoxyphenyl]acetate (CID 58149023) is ethyl 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-formylphenyl]-4-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-formylphenyl]-4-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-formylphenyl]-4-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC)c(-c2ccc(-c3ccc(OCC)nc3)cc2C=O)c1.
What is the InChIKey of ethyl 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-formylphenyl]-4-methoxyphenyl]acetate?
The InChIKey is VUBXRYJEFYWEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5/c1-4-30-24-11-8-19(15-26-24)18-7-9-21(20(14-18)16-27)22-12-17(6-10-23(22)29-3)13-25(28)31-5-2/h6-12,14-16H,4-5,13H2,1-3H3.
What are the key properties of ethyl 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-formylphenyl]-4-methoxyphenyl]acetate?
ethyl 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-formylphenyl]-4-methoxyphenyl]acetate has a molecular weight of 419.48 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-formylphenyl]-4-methoxyphenyl]acetate is sourced from PubChem (CID 58149023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).