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

C18H15NO5 — CID 765255

IUPACmethyl 4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC=CC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H15NO5/c1-22-18(21)12-2-5-14(6-3-12)19-9-8-15(20)13-4-7-16-17(10-13)24-11-23-16/h2-10,19H,11H2,1H3
InChIKeySXMFUIDYFDOFBW-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.01
Rot. Bonds5

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

methyl 4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 765255) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is methyl 4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzoate
PubChem CID765255
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Namemethyl 4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC=CC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H15NO5/c1-22-18(21)12-2-5-14(6-3-12)19-9-8-15(20)13-4-7-16-17(10-13)24-11-23-16/h2-10,19H,11H2,1H3
InChIKeySXMFUIDYFDOFBW-UHFFFAOYSA-N
XLogP3.01
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one
CID 740367
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 51045627
4-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 5345483
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one
CID 51045640
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)prop-2-en-1-one
CID 51045642
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylanilino)prop-2-en-1-one
CID 51045566
(E)-3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 882611
(E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 126068137
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-phenylmethoxyanilino)prop-2-en-1-one
CID 51045579
2-[4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]sulfonylguanidine
CID 2878787
(E)-1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylanilino)prop-2-en-1-one
CID 51045562
methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate
CID 870651

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzoate (CID 765255) is methyl 4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzoate is COC(=O)c1ccc(NC=CC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of methyl 4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is SXMFUIDYFDOFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c1-22-18(21)12-2-5-14(6-3-12)19-9-8-15(20)13-4-7-16-17(10-13)24-11-23-16/h2-10,19H,11H2,1H3.
What are the key properties of methyl 4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzoate?
methyl 4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 325.32 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 765255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).