methyl 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methylbenzoate

C20H21NO4 — CID 7669545

IUPACmethyl 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)/C=C/c2cc(C)ccc2OC)c1
InChIInChI=1S/C20H21NO4/c1-13-5-9-18(24-3)15(11-13)8-10-19(22)21-17-12-16(20(23)25-4)7-6-14(17)2/h5-12H,1-4H3,(H,21,22)/b10-8+
InChIKeyOAKMJUFBIUIGCU-CSKARUKUSA-N
MW339.39 g/mol
LogP3.75
Rot. Bonds5

About methyl 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methylbenzoate

methyl 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methylbenzoate (PubChem CID 7669545) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methylbenzoate
PubChem CID7669545
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namemethyl 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)/C=C/c2cc(C)ccc2OC)c1
InChIInChI=1S/C20H21NO4/c1-13-5-9-18(24-3)15(11-13)8-10-19(22)21-17-12-16(20(23)25-4)7-6-14(17)2/h5-12H,1-4H3,(H,21,22)/b10-8+
InChIKeyOAKMJUFBIUIGCU-CSKARUKUSA-N
XLogP3.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoylamino]-4-methylbenzoic acid
CID 71951631
methyl 4-methyl-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 7749173
methyl 4-methyl-3-[[(E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoyl]amino]benzoate
CID 59819864
methyl 4-[3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]benzoate
CID 3402722
methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylbenzoate
CID 4811539
(E)-N-(2,4-dibromophenyl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 16562719
methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
(E)-N-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 7668851
2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]benzamide
CID 17428682
(E)-N-(5-chloro-2-methylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 682471
(E)-N-(4,5-dimethoxy-2-methylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 7751129
(E)-N-(2-methoxy-5-methylphenyl)-3-(2-methylphenyl)prop-2-enamide
CID 9098414

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methylbenzoate (CID 7669545) is methyl 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)/C=C/c2cc(C)ccc2OC)c1.
What is the InChIKey of methyl 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methylbenzoate?
The InChIKey is OAKMJUFBIUIGCU-CSKARUKUSA-N. The full InChI is InChI=1S/C20H21NO4/c1-13-5-9-18(24-3)15(11-13)8-10-19(22)21-17-12-16(20(23)25-4)7-6-14(17)2/h5-12H,1-4H3,(H,21,22)/b10-8+.
What are the key properties of methyl 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methylbenzoate?
methyl 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methylbenzoate has a molecular weight of 339.39 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methylbenzoate is sourced from PubChem (CID 7669545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).