methyl 3-(5-acetyloxy-3,4-dicyano-2-hydroxyphenyl)prop-2-enoate

C14H10N2O5 — CID 91170787

IUPACmethyl 3-(5-acetyloxy-3,4-dicyano-2-hydroxyphenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1cc(OC(C)=O)c(C#N)c(C#N)c1O
InChIInChI=1S/C14H10N2O5/c1-8(17)21-12-5-9(3-4-13(18)20-2)14(19)11(7-16)10(12)6-15/h3-5,19H,1-2H3
InChIKeyDXMUYHSCACZUEN-UHFFFAOYSA-N
MW286.24 g/mol
LogP1.25
Rot. Bonds3

About methyl 3-(5-acetyloxy-3,4-dicyano-2-hydroxyphenyl)prop-2-enoate

methyl 3-(5-acetyloxy-3,4-dicyano-2-hydroxyphenyl)prop-2-enoate (PubChem CID 91170787) has the molecular formula C14H10N2O5 and a molecular weight of 286.24 g/mol. Its IUPAC name is methyl 3-(5-acetyloxy-3,4-dicyano-2-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(5-acetyloxy-3,4-dicyano-2-hydroxyphenyl)prop-2-enoate
PubChem CID91170787
Molecular FormulaC14H10N2O5
Molecular Weight286.24 g/mol
Exact Mass286.06
IUPAC Namemethyl 3-(5-acetyloxy-3,4-dicyano-2-hydroxyphenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1cc(OC(C)=O)c(C#N)c(C#N)c1O
InChIInChI=1S/C14H10N2O5/c1-8(17)21-12-5-9(3-4-13(18)20-2)14(19)11(7-16)10(12)6-15/h3-5,19H,1-2H3
InChIKeyDXMUYHSCACZUEN-UHFFFAOYSA-N
XLogP1.25
TPSA120.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-(5-acetyloxy-3,4-dicyano-2-hydroxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-3-(5-acetyloxy-2-formyl-4-methoxyphenyl)prop-2-enoate
CID 23372378
(2,3-dicyano-4-hydroxyphenyl) acetate
CID 69337049
methyl 3-(4-cyano-2-methylphenyl)prop-2-enoate
CID 71376177
methyl (E)-3-(5-cyano-2-methylphenyl)prop-2-enoate
CID 118276916
methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 72738902
methyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate
CID 169479153
methyl 3-(2-cyano-4-fluorophenyl)prop-2-enoate
CID 54125963
methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54338609
methyl 5-cyano-2-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 23076856
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158
methyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate
CID 139611465
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-acetyloxy-3,4-dicyano-2-hydroxyphenyl)prop-2-enoate?
The IUPAC name of methyl 3-(5-acetyloxy-3,4-dicyano-2-hydroxyphenyl)prop-2-enoate (CID 91170787) is methyl 3-(5-acetyloxy-3,4-dicyano-2-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(5-acetyloxy-3,4-dicyano-2-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for methyl 3-(5-acetyloxy-3,4-dicyano-2-hydroxyphenyl)prop-2-enoate is COC(=O)C=Cc1cc(OC(C)=O)c(C#N)c(C#N)c1O.
What is the InChIKey of methyl 3-(5-acetyloxy-3,4-dicyano-2-hydroxyphenyl)prop-2-enoate?
The InChIKey is DXMUYHSCACZUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O5/c1-8(17)21-12-5-9(3-4-13(18)20-2)14(19)11(7-16)10(12)6-15/h3-5,19H,1-2H3.
What are the key properties of methyl 3-(5-acetyloxy-3,4-dicyano-2-hydroxyphenyl)prop-2-enoate?
methyl 3-(5-acetyloxy-3,4-dicyano-2-hydroxyphenyl)prop-2-enoate has a molecular weight of 286.24 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-acetyloxy-3,4-dicyano-2-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 91170787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).