methyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoate

C18H17NO4 — CID 892842

IUPACmethyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1OC
InChIInChI=1S/C18H17NO4/c1-22-16-10-6-3-7-13(16)11-12-17(20)19-15-9-5-4-8-14(15)18(21)23-2/h3-12H,1-2H3,(H,19,20)/b12-11+
InChIKeyAFTXNKBMSKXCFI-VAWYXSNFSA-N
MW311.34 g/mol
LogP3.13
Rot. Bonds5

About methyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoate

methyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 892842) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID892842
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namemethyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1OC
InChIInChI=1S/C18H17NO4/c1-22-16-10-6-3-7-13(16)11-12-17(20)19-15-9-5-4-8-14(15)18(21)23-2/h3-12H,1-2H3,(H,19,20)/b12-11+
InChIKeyAFTXNKBMSKXCFI-VAWYXSNFSA-N
XLogP3.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.13
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

(E)-N-(2-bromophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 734257
N-(2,3-dimethylphenyl)-2-[[(Z)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 9321403
2-[3-(2-methoxyphenyl)prop-2-enoylamino]-N-(1-phenylethyl)benzamide
CID 4935071
methyl 3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 27805275
N-cyclohexyl-2-[3-(2-methoxyphenyl)prop-2-enoylamino]benzamide
CID 4923184
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 734246
methyl 2-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]benzoate
CID 4203326
N-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 123173944
N-(2,4-difluorophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 4023340
(E)-N-(2-acetylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 8749582
2-[[3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid
CID 9321006
2-[[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 6967475

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoate (CID 892842) is methyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1OC.
What is the InChIKey of methyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is AFTXNKBMSKXCFI-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H17NO4/c1-22-16-10-6-3-7-13(16)11-12-17(20)19-15-9-5-4-8-14(15)18(21)23-2/h3-12H,1-2H3,(H,19,20)/b12-11+.
What are the key properties of methyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoate?
methyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 311.34 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 892842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).