methyl 4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-3-oxoprop-1-enyl]benzoate

C20H17NO6 — CID 18076880

IUPACmethyl 4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1
InChIInChI=1S/C20H17NO6/c1-12(22)15-9-17-18(27-11-26-17)10-16(15)21-19(23)8-5-13-3-6-14(7-4-13)20(24)25-2/h3-10H,11H2,1-2H3,(H,21,23)/b8-5+
InChIKeyBMDZZFLNWFPITM-VMPITWQZSA-N
MW367.36 g/mol
LogP3.06
Rot. Bonds5

About methyl 4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-3-oxoprop-1-enyl]benzoate (PubChem CID 18076880) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is methyl 4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-3-oxoprop-1-enyl]benzoate
PubChem CID18076880
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Namemethyl 4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1
InChIInChI=1S/C20H17NO6/c1-12(22)15-9-17-18(27-11-26-17)10-16(15)21-19(23)8-5-13-3-6-14(7-4-13)20(24)25-2/h3-10H,11H2,1-2H3,(H,21,23)/b8-5+
InChIKeyBMDZZFLNWFPITM-VMPITWQZSA-N
XLogP3.06
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-3-oxoprop-1-enyl]benzoate with MolForge

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Related Compounds

(E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-thiophen-2-ylprop-2-enamide
CID 18076773
methyl 3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-2-methylbenzoate
CID 40616237
methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate
CID 692726
methyl 4-[(E)-3-(1,3-benzodioxol-5-yloxy)-3-oxoprop-1-enyl]benzoate
CID 8001269
(E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 18198191
3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide
CID 3922353
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
CID 6112591
dimethyl 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzene-1,4-dicarboxylate
CID 3391251
methyl 4-[3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]benzoate
CID 3402722
3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 4263710
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromo-2-methylpropanamide
CID 146349803

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-3-oxoprop-1-enyl]benzoate (CID 18076880) is methyl 4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1.
What is the InChIKey of methyl 4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is BMDZZFLNWFPITM-VMPITWQZSA-N. The full InChI is InChI=1S/C20H17NO6/c1-12(22)15-9-17-18(27-11-26-17)10-16(15)21-19(23)8-5-13-3-6-14(7-4-13)20(24)25-2/h3-10H,11H2,1-2H3,(H,21,23)/b8-5+.
What are the key properties of methyl 4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 367.36 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 18076880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).