methyl (E)-3-[3-methoxy-5-(methylcarbamoyl)phenyl]prop-2-enoate

C13H15NO4 — CID 68843645

IUPACmethyl (E)-3-[3-methoxy-5-(methylcarbamoyl)phenyl]prop-2-enoate
SMILESCNC(=O)c1cc(/C=C/C(=O)OC)cc(OC)c1
InChIInChI=1S/C13H15NO4/c1-14-13(16)10-6-9(4-5-12(15)18-3)7-11(8-10)17-2/h4-8H,1-3H3,(H,14,16)/b5-4+
InChIKeyKRCXKJQVIYIVAK-SNAWJCMRSA-N
MW249.27 g/mol
LogP1.24
Rot. Bonds4

About methyl (E)-3-[3-methoxy-5-(methylcarbamoyl)phenyl]prop-2-enoate

methyl (E)-3-[3-methoxy-5-(methylcarbamoyl)phenyl]prop-2-enoate (PubChem CID 68843645) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl (E)-3-[3-methoxy-5-(methylcarbamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-methoxy-5-(methylcarbamoyl)phenyl]prop-2-enoate
PubChem CID68843645
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl (E)-3-[3-methoxy-5-(methylcarbamoyl)phenyl]prop-2-enoate
SMILESCNC(=O)c1cc(/C=C/C(=O)OC)cc(OC)c1
InChIInChI=1S/C13H15NO4/c1-14-13(16)10-6-9(4-5-12(15)18-3)7-11(8-10)17-2/h4-8H,1-3H3,(H,14,16)/b5-4+
InChIKeyKRCXKJQVIYIVAK-SNAWJCMRSA-N
XLogP1.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[3-methoxy-5-(methylcarbamoyl)phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
3-hydroxy-5-methoxy-N-methylbenzamide
CID 59127123
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
4-[[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8967943
cyanomethyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664719
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane
CID 142856131
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;methane
CID 134814304
4-[(E)-3-[(3,5-dimethoxyphenyl)methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 46590046
methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate
CID 169478850
ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 142213169
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665269
(4-propanoylphenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 26691631

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-methoxy-5-(methylcarbamoyl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-methoxy-5-(methylcarbamoyl)phenyl]prop-2-enoate (CID 68843645) is methyl (E)-3-[3-methoxy-5-(methylcarbamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-methoxy-5-(methylcarbamoyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-methoxy-5-(methylcarbamoyl)phenyl]prop-2-enoate is CNC(=O)c1cc(/C=C/C(=O)OC)cc(OC)c1.
What is the InChIKey of methyl (E)-3-[3-methoxy-5-(methylcarbamoyl)phenyl]prop-2-enoate?
The InChIKey is KRCXKJQVIYIVAK-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H15NO4/c1-14-13(16)10-6-9(4-5-12(15)18-3)7-11(8-10)17-2/h4-8H,1-3H3,(H,14,16)/b5-4+.
What are the key properties of methyl (E)-3-[3-methoxy-5-(methylcarbamoyl)phenyl]prop-2-enoate?
methyl (E)-3-[3-methoxy-5-(methylcarbamoyl)phenyl]prop-2-enoate has a molecular weight of 249.27 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-methoxy-5-(methylcarbamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 68843645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).