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

C18H17NO6 — CID 59819864

IUPACmethyl 4-methyl-3-[[(E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)/C=C/c2ccc(O)c(O)c2O)c1
InChIInChI=1S/C18H17NO6/c1-10-3-4-12(18(24)25-2)9-13(10)19-15(21)8-6-11-5-7-14(20)17(23)16(11)22/h3-9,20,22-23H,1-2H3,(H,19,21)/b8-6+
InChIKeyPOKVIUJTGKPUGT-SOFGYWHQSA-N
MW343.34 g/mol
LogP2.55
Rot. Bonds4

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

methyl 4-methyl-3-[[(E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 59819864) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is methyl 4-methyl-3-[[(E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[(E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID59819864
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Namemethyl 4-methyl-3-[[(E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)/C=C/c2ccc(O)c(O)c2O)c1
InChIInChI=1S/C18H17NO6/c1-10-3-4-12(18(24)25-2)9-13(10)19-15(21)8-6-11-5-7-14(20)17(23)16(11)22/h3-9,20,22-23H,1-2H3,(H,19,21)/b8-6+
InChIKeyPOKVIUJTGKPUGT-SOFGYWHQSA-N
XLogP2.55
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

methyl 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methylbenzoate
CID 7669545
methyl 5-[(E)-3-(5-methoxycarbonyl-2-methylanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
CID 17414145
methyl 4-methyl-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 7749173
methyl 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylbenzoate
CID 8920139
methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylbenzoate
CID 4811539
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
methyl 3-[[(E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoyl]amino]-4-methylbenzoate
CID 8920046
methyl 4-methyl-3-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]benzoate
CID 9088297
3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoylamino]-4-methylbenzoic acid
CID 71951631
methyl 3-[[(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]amino]-4-methylbenzoate
CID 55339328
methyl 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbenzoate
CID 36928861
methyl 4-chloro-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate
CID 84552416

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[(E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[(E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoyl]amino]benzoate (CID 59819864) is methyl 4-methyl-3-[[(E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[(E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[(E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)/C=C/c2ccc(O)c(O)c2O)c1.
What is the InChIKey of methyl 4-methyl-3-[[(E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is POKVIUJTGKPUGT-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H17NO6/c1-10-3-4-12(18(24)25-2)9-13(10)19-15(21)8-6-11-5-7-14(20)17(23)16(11)22/h3-9,20,22-23H,1-2H3,(H,19,21)/b8-6+.
What are the key properties of methyl 4-methyl-3-[[(E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoyl]amino]benzoate?
methyl 4-methyl-3-[[(E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 343.34 g/mol, XLogP of 2.55, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[(E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 59819864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).