[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-3-(4-propoxyphenyl)prop-2-enoate

C22H21NO4 — CID 19226980

IUPAC[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-3-(4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)Oc2ccc(/C=C\C#N)cc2OC)cc1
InChIInChI=1S/C22H21NO4/c1-3-15-26-19-10-6-17(7-11-19)9-13-22(24)27-20-12-8-18(5-4-14-23)16-21(20)25-2/h4-13,16H,3,15H2,1-2H3/b5-4-,13-9+
InChIKeyZTDDTGQXFCUSSF-UVJMCMIKSA-N
MW363.41 g/mol
LogP4.64
Rot. Bonds8

About [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-3-(4-propoxyphenyl)prop-2-enoate

[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-3-(4-propoxyphenyl)prop-2-enoate (PubChem CID 19226980) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-3-(4-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-3-(4-propoxyphenyl)prop-2-enoate
PubChem CID19226980
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-3-(4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)Oc2ccc(/C=C\C#N)cc2OC)cc1
InChIInChI=1S/C22H21NO4/c1-3-15-26-19-10-6-17(7-11-19)9-13-22(24)27-20-12-8-18(5-4-14-23)16-21(20)25-2/h4-13,16H,3,15H2,1-2H3/b5-4-,13-9+
InChIKeyZTDDTGQXFCUSSF-UVJMCMIKSA-N
XLogP4.64
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(4-chlorophenoxy)butanoate
CID 19228180
(4-tert-butylphenyl) (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19173379
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-phenoxybutanoate
CID 19228110
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 152820667
(4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 18280499
(4-methoxyphenyl) (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184908
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate
CID 19226223
(4-propylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19184864
3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile
CID 5201241
(3,4-dimethylphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 9097158
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 3-(4-methoxyphenyl)propanoate
CID 19229339

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-3-(4-propoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-3-(4-propoxyphenyl)prop-2-enoate (CID 19226980) is [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-3-(4-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-3-(4-propoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-3-(4-propoxyphenyl)prop-2-enoate is CCCOc1ccc(/C=C/C(=O)Oc2ccc(/C=C\C#N)cc2OC)cc1.
What is the InChIKey of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-3-(4-propoxyphenyl)prop-2-enoate?
The InChIKey is ZTDDTGQXFCUSSF-UVJMCMIKSA-N. The full InChI is InChI=1S/C22H21NO4/c1-3-15-26-19-10-6-17(7-11-19)9-13-22(24)27-20-12-8-18(5-4-14-23)16-21(20)25-2/h4-13,16H,3,15H2,1-2H3/b5-4-,13-9+.
What are the key properties of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-3-(4-propoxyphenyl)prop-2-enoate?
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-3-(4-propoxyphenyl)prop-2-enoate has a molecular weight of 363.41 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-3-(4-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19226980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).