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

Name: Methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₈H₁₅NO₅ — CID 692726

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	Methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate
PubChem CID	692726
Molecular Formula	C₁₈H₁₅NO₅
Molecular Weight	325.32 g/mol
Exact Mass	325.10
IUPAC Name	methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate
SMILES	COC(=O)c1cccc(NC(=O)C=Cc2ccc3c(c2)OCO3)c1
InChI	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)
InChIKey	ZTYDZGHYQBIQRV-UHFFFAOYSA-N
XLogP	2.85
TPSA	73.86 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	24
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	325.32
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

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).

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Sources

PubChem CID 692726 — identifiers, structure, computed properties (public domain)

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