(2-cyanophenyl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate

C18H13NO4 — CID 3886544

IUPAC(2-cyanophenyl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESN#Cc1ccccc1COC(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H13NO4/c19-10-14-3-1-2-4-15(14)11-21-18(20)8-6-13-5-7-16-17(9-13)23-12-22-16/h1-9H,11-12H2
InChIKeyZPUMCAVUSJMOEU-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.04
Rot. Bonds4

About (2-cyanophenyl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate

(2-cyanophenyl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 3886544) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID3886544
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name(2-cyanophenyl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESN#Cc1ccccc1COC(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H13NO4/c19-10-14-3-1-2-4-15(14)11-21-18(20)8-6-13-5-7-16-17(9-13)23-12-22-16/h1-9H,11-12H2
InChIKeyZPUMCAVUSJMOEU-UHFFFAOYSA-N
XLogP3.04
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
(2-cyanophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7571652
(2-cyanophenyl)methyl (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8887692
(2-cyanophenyl)methyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 8559782
(4-bromo-2-fluorophenyl)methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705052
(2-cyanophenyl)methyl (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 8887629
(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 70691610
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 16870189
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3264717
4-(1,3-dioxoisoindol-2-yl)butyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4885400
4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile
CID 10850129
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705135

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of (2-cyanophenyl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 3886544) is (2-cyanophenyl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for (2-cyanophenyl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for (2-cyanophenyl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate is N#Cc1ccccc1COC(=O)C=Cc1ccc2c(c1)OCO2.
What is the InChIKey of (2-cyanophenyl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is ZPUMCAVUSJMOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c19-10-14-3-1-2-4-15(14)11-21-18(20)8-6-13-5-7-16-17(9-13)23-12-22-16/h1-9H,11-12H2.
What are the key properties of (2-cyanophenyl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
(2-cyanophenyl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 307.31 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 3886544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).