methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate

C18H15NO5 — CID 692726

IUPACmethyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C=Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H15NO5/c1-22-18(21)13-3-2-4-14(10-13)19-17(20)8-6-12-5-7-15-16(9-12)24-11-23-15/h2-10H,11H2,1H3,(H,19,20)
InChIKeyZTYDZGHYQBIQRV-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.85
Rot. Bonds4

About methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate

methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate (PubChem CID 692726) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate
PubChem CID692726
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Namemethyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C=Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H15NO5/c1-22-18(21)13-3-2-4-14(10-13)19-17(20)8-6-12-5-7-15-16(9-12)24-11-23-15/h2-10H,11H2,1H3,(H,19,20)
InChIKeyZTYDZGHYQBIQRV-UHFFFAOYSA-N
XLogP2.85
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetate
CID 55962401
methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate
CID 34059862
methyl 3-[3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoylamino]benzoate
CID 71902504
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141
methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate
CID 692491
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 742699
3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-pyridin-2-ylbenzamide
CID 126798212
methyl 3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-2-methylbenzoate
CID 40616237
methyl 3-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoate
CID 29112038
3-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylphenyl)prop-2-enamide
CID 55978944
3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 694814
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate?
The IUPAC name of methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate (CID 692726) is methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate.
What is the SMILES notation for methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate?
The canonical SMILES for methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate is COC(=O)c1cccc(NC(=O)C=Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate?
The InChIKey is ZTYDZGHYQBIQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c1-22-18(21)13-3-2-4-14(10-13)19-17(20)8-6-12-5-7-15-16(9-12)24-11-23-15/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate?
methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate has a molecular weight of 325.32 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 692726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).