methyl (Z)-2-cyano-3-methoxy-3-(4-methoxyphenyl)prop-2-enoate

C13H13NO4 — CID 12935020

IUPACmethyl (Z)-2-cyano-3-methoxy-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C(\OC)c1ccc(OC)cc1
InChIInChI=1S/C13H13NO4/c1-16-10-6-4-9(5-7-10)12(17-2)11(8-14)13(15)18-3/h4-7H,1-3H3/b12-11-
InChIKeyJHBMISUKDUJSNY-QXMHVHEDSA-N
MW247.25 g/mol
LogP1.75
Rot. Bonds4

About methyl (Z)-2-cyano-3-methoxy-3-(4-methoxyphenyl)prop-2-enoate

methyl (Z)-2-cyano-3-methoxy-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 12935020) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl (Z)-2-cyano-3-methoxy-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-cyano-3-methoxy-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID12935020
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namemethyl (Z)-2-cyano-3-methoxy-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C(\OC)c1ccc(OC)cc1
InChIInChI=1S/C13H13NO4/c1-16-10-6-4-9(5-7-10)12(17-2)11(8-14)13(15)18-3/h4-7H,1-3H3/b12-11-
InChIKeyJHBMISUKDUJSNY-QXMHVHEDSA-N
XLogP1.75
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-cyano-2-(4-methoxyphenyl)but-2-enoate
CID 91334689
methyl (Z)-3-(3-chlorophenyl)-2-cyano-3-methoxyprop-2-enoate
CID 12935021
2-cyano-3-(4-methoxyphenyl)but-2-enamide
CID 5153465
(4-methoxyphenyl)-phenylmethanone;methyl 2-cyanoacetate;methyl (E)-2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 161071056
[3-[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxy-2,2-bis[[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxymethyl]propyl] 2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoate
CID 155757367
dimethyl (E)-2-[2,2-dicyano-1-(4-methoxyphenyl)ethenyl]but-2-enedioate
CID 11347952
methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate
CID 154121763
(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-3-methoxyprop-2-enamide
CID 102005389
methyl (E)-3-(4-chlorophenyl)-2-cyanobut-2-enoate
CID 13294495
2-(4-methoxyphenyl)but-2-enedinitrile
CID 54310324
(E)-2-(4-methoxyphenyl)but-2-enedinitrile
CID 101444835
methyl 2-[4-(4-methoxyphenyl)phenyl]-2-oxoacetate
CID 125477773

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-cyano-3-methoxy-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-cyano-3-methoxy-3-(4-methoxyphenyl)prop-2-enoate (CID 12935020) is methyl (Z)-2-cyano-3-methoxy-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-cyano-3-methoxy-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-cyano-3-methoxy-3-(4-methoxyphenyl)prop-2-enoate is COC(=O)/C(C#N)=C(\OC)c1ccc(OC)cc1.
What is the InChIKey of methyl (Z)-2-cyano-3-methoxy-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is JHBMISUKDUJSNY-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H13NO4/c1-16-10-6-4-9(5-7-10)12(17-2)11(8-14)13(15)18-3/h4-7H,1-3H3/b12-11-.
What are the key properties of methyl (Z)-2-cyano-3-methoxy-3-(4-methoxyphenyl)prop-2-enoate?
methyl (Z)-2-cyano-3-methoxy-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 247.25 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-cyano-3-methoxy-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 12935020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).