3-pyridin-4-ylpropyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate

C21H25NO4 — CID 78772166

IUPAC3-pyridin-4-ylpropyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCCCc2ccncc2)ccc1OC(C)C
InChIInChI=1S/C21H25NO4/c1-16(2)26-19-8-6-18(15-20(19)24-3)7-9-21(23)25-14-4-5-17-10-12-22-13-11-17/h6-13,15-16H,4-5,14H2,1-3H3/b9-7+
InChIKeyVEBGNYAFQOBBOF-VQHVLOKHSA-N
MW355.43 g/mol
LogP4.07
Rot. Bonds9

About 3-pyridin-4-ylpropyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate

3-pyridin-4-ylpropyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (PubChem CID 78772166) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 3-pyridin-4-ylpropyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name3-pyridin-4-ylpropyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
PubChem CID78772166
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name3-pyridin-4-ylpropyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCCCc2ccncc2)ccc1OC(C)C
InChIInChI=1S/C21H25NO4/c1-16(2)26-19-8-6-18(15-20(19)24-3)7-9-21(23)25-14-4-5-17-10-12-22-13-11-17/h6-13,15-16H,4-5,14H2,1-3H3/b9-7+
InChIKeyVEBGNYAFQOBBOF-VQHVLOKHSA-N
XLogP4.07
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-propylphenyl) (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 19207775
3-pyridin-4-ylpropyl (E)-3-(3,5-dichlorophenyl)prop-2-enoate
CID 166189695
2-phenylethyl (Z)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 92531543
methyl 4-[[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]oxymethyl]benzoate
CID 7726665
7-trichlorosilylheptyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 140988185
(5-fluoro-2-methoxyphenyl)methyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726363
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate
CID 69118218
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726693
methyl 5-[[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]oxymethyl]furan-2-carboxylate
CID 7726518

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-ylpropyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The IUPAC name of 3-pyridin-4-ylpropyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (CID 78772166) is 3-pyridin-4-ylpropyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.
What is the SMILES notation for 3-pyridin-4-ylpropyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The canonical SMILES for 3-pyridin-4-ylpropyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCCCc2ccncc2)ccc1OC(C)C.
What is the InChIKey of 3-pyridin-4-ylpropyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The InChIKey is VEBGNYAFQOBBOF-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H25NO4/c1-16(2)26-19-8-6-18(15-20(19)24-3)7-9-21(23)25-14-4-5-17-10-12-22-13-11-17/h6-13,15-16H,4-5,14H2,1-3H3/b9-7+.
What are the key properties of 3-pyridin-4-ylpropyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
3-pyridin-4-ylpropyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate has a molecular weight of 355.43 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-ylpropyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is sourced from PubChem (CID 78772166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).