(E)-3-[4-(3-amino-3-oxopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid

C14H17NO6 — CID 43516859

IUPAC(E)-3-[4-(3-amino-3-oxopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(OC)c1OCCC(N)=O
InChIInChI=1S/C14H17NO6/c1-19-10-7-9(3-4-13(17)18)8-11(20-2)14(10)21-6-5-12(15)16/h3-4,7-8H,5-6H2,1-2H3,(H2,15,16)(H,17,18)/b4-3+
InChIKeyXUGQFVQZLDJNRH-ONEGZZNKSA-N
MW295.29 g/mol
LogP1.06
Rot. Bonds8

About (E)-3-[4-(3-amino-3-oxopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid

(E)-3-[4-(3-amino-3-oxopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid (PubChem CID 43516859) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is (E)-3-[4-(3-amino-3-oxopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3-amino-3-oxopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid
PubChem CID43516859
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name(E)-3-[4-(3-amino-3-oxopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(OC)c1OCCC(N)=O
InChIInChI=1S/C14H17NO6/c1-19-10-7-9(3-4-13(17)18)8-11(20-2)14(10)21-6-5-12(15)16/h3-4,7-8H,5-6H2,1-2H3,(H2,15,16)(H,17,18)/b4-3+
InChIKeyXUGQFVQZLDJNRH-ONEGZZNKSA-N
XLogP1.06
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[4-(3-amino-3-oxopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid with MolForge

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Related Compounds

3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 85358629
3-(4-but-3-enoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 77034144
3-[4-(3-amino-3-oxopropoxy)-3,5-difluorophenyl]prop-2-enoic acid
CID 79887511
(E)-3-[4-(3-cyanopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 43516857
(E)-3-[4-[2-[2-[2-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid
CID 89033467
(E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 43516853
1,5-bis[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one
CID 67519396
3-(3-bromo-5-methoxy-4-pent-4-enoxyphenyl)prop-2-enoic acid
CID 77034145
(E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid
CID 43622828
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-amino-3-oxopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3-amino-3-oxopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid (CID 43516859) is (E)-3-[4-(3-amino-3-oxopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3-amino-3-oxopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3-amino-3-oxopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(OC)c1OCCC(N)=O.
What is the InChIKey of (E)-3-[4-(3-amino-3-oxopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid?
The InChIKey is XUGQFVQZLDJNRH-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H17NO6/c1-19-10-7-9(3-4-13(17)18)8-11(20-2)14(10)21-6-5-12(15)16/h3-4,7-8H,5-6H2,1-2H3,(H2,15,16)(H,17,18)/b4-3+.
What are the key properties of (E)-3-[4-(3-amino-3-oxopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid?
(E)-3-[4-(3-amino-3-oxopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid has a molecular weight of 295.29 g/mol, XLogP of 1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-amino-3-oxopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 43516859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).