methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate

C20H21NO6 — CID 3338274

IUPACmethyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C20H21NO6/c1-24-16-10-13(11-17(25-2)19(16)26-3)8-9-18(22)21-15-7-5-6-14(12-15)20(23)27-4/h5-12H,1-4H3,(H,21,22)
InChIKeyBZDHHROSCHCLNY-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.15
Rot. Bonds7

About methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate

methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate (PubChem CID 3338274) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate
PubChem CID3338274
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Namemethyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C20H21NO6/c1-24-16-10-13(11-17(25-2)19(16)26-3)8-9-18(22)21-15-7-5-6-14(12-15)20(23)27-4/h5-12H,1-4H3,(H,21,22)
InChIKeyBZDHHROSCHCLNY-UHFFFAOYSA-N
XLogP3.15
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate 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

N-(3-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1320377
N-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 716117
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141
3-phenyl-N-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359677
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359720
propyl 3-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate
CID 4682877
N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78566887
(E)-3-(3-methoxyphenyl)-N-[3-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359675
(E)-N-(3-ethynylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 51330036
4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enoic acid;3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoic acid
CID 157286058
methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate
CID 692491
methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate
CID 34059862

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate?
The IUPAC name of methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate (CID 3338274) is methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate.
What is the SMILES notation for methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate?
The canonical SMILES for methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate is COC(=O)c1cccc(NC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate?
The InChIKey is BZDHHROSCHCLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-24-16-10-13(11-17(25-2)19(16)26-3)8-9-18(22)21-15-7-5-6-14(12-15)20(23)27-4/h5-12H,1-4H3,(H,21,22).
What are the key properties of methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate?
methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate has a molecular weight of 371.39 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 3338274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).