(E)-3-[3-methoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate

C16H21NO4 — CID 42300555

IUPAC(E)-3-[3-methoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)[O-])ccc1OCC[NH+]1CCCC1
InChIInChI=1S/C16H21NO4/c1-20-15-12-13(5-7-16(18)19)4-6-14(15)21-11-10-17-8-2-3-9-17/h4-7,12H,2-3,8-11H2,1H3,(H,18,19)/b7-5+
InChIKeyZZESCJNJJNTZSE-FNORWQNLSA-N
MW291.35 g/mol
LogP-0.48
Rot. Bonds7

About (E)-3-[3-methoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate

(E)-3-[3-methoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate (PubChem CID 42300555) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[3-methoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
PubChem CID42300555
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(E)-3-[3-methoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)[O-])ccc1OCC[NH+]1CCCC1
InChIInChI=1S/C16H21NO4/c1-20-15-12-13(5-7-16(18)19)4-6-14(15)21-11-10-17-8-2-3-9-17/h4-7,12H,2-3,8-11H2,1H3,(H,18,19)/b7-5+
InChIKeyZZESCJNJJNTZSE-FNORWQNLSA-N
XLogP-0.48
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[2-(azepan-1-ium-1-yl)ethoxy]-3-ethoxyphenyl]prop-2-enoate
CID 39102516
3-methoxy-4-(2-piperidin-1-ium-1-ylethoxy)benzaldehyde
CID 7446860
(E)-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
CID 42229566
(E)-3-[4-[2-[cyclohexyl(methyl)azaniumyl]ethoxy]-3-methoxyphenyl]prop-2-enoate
CID 39102696
(E)-3-[2-[2-(azepan-1-ium-1-yl)ethoxy]naphthalen-1-yl]prop-2-enoate
CID 39102169
3-ethoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)benzoate
CID 42230796
(E)-3-[3-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]prop-2-enoate
CID 39102880
sodium (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 66849635
(1E,6E)-1,7-bis[4-(3-chloropropoxy)-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 71763080
3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 20984224
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 21322652

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate?
The IUPAC name of (E)-3-[3-methoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate (CID 42300555) is (E)-3-[3-methoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[3-methoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate?
The canonical SMILES for (E)-3-[3-methoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate is COc1cc(/C=C/C(=O)[O-])ccc1OCC[NH+]1CCCC1.
What is the InChIKey of (E)-3-[3-methoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate?
The InChIKey is ZZESCJNJJNTZSE-FNORWQNLSA-N. The full InChI is InChI=1S/C16H21NO4/c1-20-15-12-13(5-7-16(18)19)4-6-14(15)21-11-10-17-8-2-3-9-17/h4-7,12H,2-3,8-11H2,1H3,(H,18,19)/b7-5+.
What are the key properties of (E)-3-[3-methoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate?
(E)-3-[3-methoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate has a molecular weight of 291.35 g/mol, XLogP of -0.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 42300555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).