[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-4-carboxylate

C18H19NO5 — CID 130417621

IUPAC[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-4-carboxylate
SMILESCOc1cc(OC)c(OC)cc1/C=C/COC(=O)c1ccncc1
InChIInChI=1S/C18H19NO5/c1-21-15-12-17(23-3)16(22-2)11-14(15)5-4-10-24-18(20)13-6-8-19-9-7-13/h4-9,11-12H,10H2,1-3H3/b5-4+
InChIKeyGVXNIBZWWMPRGH-SNAWJCMRSA-N
MW329.35 g/mol
LogP2.98
Rot. Bonds7

About [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-4-carboxylate

[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-4-carboxylate (PubChem CID 130417621) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-4-carboxylate
PubChem CID130417621
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-4-carboxylate
SMILESCOc1cc(OC)c(OC)cc1/C=C/COC(=O)c1ccncc1
InChIInChI=1S/C18H19NO5/c1-21-15-12-17(23-3)16(22-2)11-14(15)5-4-10-24-18(20)13-6-8-19-9-7-13/h4-9,11-12H,10H2,1-3H3/b5-4+
InChIKeyGVXNIBZWWMPRGH-SNAWJCMRSA-N
XLogP2.98
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] propanoate
CID 130417623
[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 155530627
3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl benzoate
CID 54240947
[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 155512360
(5-acetyl-2-methoxyphenyl)methyl pyridine-4-carboxylate
CID 2626045
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 2391050
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] pyridine-4-carboxylate
CID 7626583
hydroxymethyl pyridine-4-carboxylate
CID 139367391
1,2,4-trimethoxy-5-prop-1-enylbenzene
CID 17903
[(Z)-but-2-enyl] 3-(pyridin-4-ylamino)benzoate
CID 143301176
[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] acetate
CID 5387771
(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 82639722

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-4-carboxylate?
The IUPAC name of [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-4-carboxylate (CID 130417621) is [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-4-carboxylate.
What is the SMILES notation for [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-4-carboxylate?
The canonical SMILES for [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-4-carboxylate is COc1cc(OC)c(OC)cc1/C=C/COC(=O)c1ccncc1.
What is the InChIKey of [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-4-carboxylate?
The InChIKey is GVXNIBZWWMPRGH-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H19NO5/c1-21-15-12-17(23-3)16(22-2)11-14(15)5-4-10-24-18(20)13-6-8-19-9-7-13/h4-9,11-12H,10H2,1-3H3/b5-4+.
What are the key properties of [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-4-carboxylate?
[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-4-carboxylate has a molecular weight of 329.35 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-4-carboxylate is sourced from PubChem (CID 130417621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).