methyl (E)-2-cyano-3-[3-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate

C22H19NO6 — CID 19195446

IUPACmethyl (E)-2-cyano-3-[3-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cccc(OC(=O)/C=C/c2ccc(OC)cc2OC)c1
InChIInChI=1S/C22H19NO6/c1-26-18-9-7-16(20(13-18)27-2)8-10-21(24)29-19-6-4-5-15(12-19)11-17(14-23)22(25)28-3/h4-13H,1-3H3/b10-8+,17-11+
InChIKeyNSTRFUICAFMEGD-YBUNMWENSA-N
MW393.40 g/mol
LogP3.40
Rot. Bonds7

About methyl (E)-2-cyano-3-[3-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate

methyl (E)-2-cyano-3-[3-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate (PubChem CID 19195446) has the molecular formula C22H19NO6 and a molecular weight of 393.40 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-[3-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-[3-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
PubChem CID19195446
Molecular FormulaC22H19NO6
Molecular Weight393.40 g/mol
Exact Mass393.12
IUPAC Namemethyl (E)-2-cyano-3-[3-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cccc(OC(=O)/C=C/c2ccc(OC)cc2OC)c1
InChIInChI=1S/C22H19NO6/c1-26-18-9-7-16(20(13-18)27-2)8-10-21(24)29-19-6-4-5-15(12-19)11-17(14-23)22(25)28-3/h4-13H,1-3H3/b10-8+,17-11+
InChIKeyNSTRFUICAFMEGD-YBUNMWENSA-N
XLogP3.40
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-cyano-3-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
CID 19195283
(3,4-dimethylphenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 732859
(Z)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 2057524
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methylbutanoate
CID 19204209
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate
CID 19194972
methyl 3-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxybenzoate
CID 7924254
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
CID 19195068
(4-chlorophenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 732877
[4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 4247745
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
ethyl (E)-2-cyano-3-[3-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
CID 19195441

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-[3-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-[3-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate (CID 19195446) is methyl (E)-2-cyano-3-[3-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-[3-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-[3-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate is COC(=O)/C(C#N)=C/c1cccc(OC(=O)/C=C/c2ccc(OC)cc2OC)c1.
What is the InChIKey of methyl (E)-2-cyano-3-[3-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate?
The InChIKey is NSTRFUICAFMEGD-YBUNMWENSA-N. The full InChI is InChI=1S/C22H19NO6/c1-26-18-9-7-16(20(13-18)27-2)8-10-21(24)29-19-6-4-5-15(12-19)11-17(14-23)22(25)28-3/h4-13H,1-3H3/b10-8+,17-11+.
What are the key properties of methyl (E)-2-cyano-3-[3-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate?
methyl (E)-2-cyano-3-[3-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate has a molecular weight of 393.40 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-[3-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate is sourced from PubChem (CID 19195446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).