methyl 4-methyl-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoate

C21H23NO6 — CID 7749173

IUPACmethyl 4-methyl-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C21H23NO6/c1-13-6-8-15(21(24)28-5)12-16(13)22-19(23)9-7-14-10-17(25-2)20(27-4)18(11-14)26-3/h6-12H,1-5H3,(H,22,23)/b9-7+
InChIKeyNPPQHEIICOCWFY-VQHVLOKHSA-N
MW385.42 g/mol
LogP3.46
Rot. Bonds7

About methyl 4-methyl-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoate

methyl 4-methyl-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 7749173) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is methyl 4-methyl-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID7749173
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Namemethyl 4-methyl-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C21H23NO6/c1-13-6-8-15(21(24)28-5)12-16(13)22-19(23)9-7-14-10-17(25-2)20(27-4)18(11-14)26-3/h6-12H,1-5H3,(H,22,23)/b9-7+
InChIKeyNPPQHEIICOCWFY-VQHVLOKHSA-N
XLogP3.46
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-methyl-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylbenzoate
CID 4811539
methyl 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methylbenzoate
CID 7669545
methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate
CID 3338274
methyl 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylbenzoate
CID 8920139
(E)-N-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 155816075
N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78566887
(E)-3-(3,4-dimethoxyphenyl)-N-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 134197468
(E)-3-(3,4,5-trimethoxyphenyl)-N-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359894
methyl 5-[(E)-3-(5-methoxycarbonyl-2-methylanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
CID 17414145
methyl 4-methyl-3-[[(E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoyl]amino]benzoate
CID 59819864
methyl 4-methyl-3-[3-(3,4,5-trimethoxyphenyl)propanoylamino]benzoate
CID 2673308
N-[2,5-dimethoxy-4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzamide
CID 2915510

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoate (CID 7749173) is methyl 4-methyl-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of methyl 4-methyl-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is NPPQHEIICOCWFY-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H23NO6/c1-13-6-8-15(21(24)28-5)12-16(13)22-19(23)9-7-14-10-17(25-2)20(27-4)18(11-14)26-3/h6-12H,1-5H3,(H,22,23)/b9-7+.
What are the key properties of methyl 4-methyl-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoate?
methyl 4-methyl-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 385.42 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 7749173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).