decyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate

C21H29NO3 — CID 67264876

IUPACdecyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCOC(=O)C(C#N)=Cc1cccc(OC)c1
InChIInChI=1S/C21H29NO3/c1-3-4-5-6-7-8-9-10-14-25-21(23)19(17-22)15-18-12-11-13-20(16-18)24-2/h11-13,15-16H,3-10,14H2,1-2H3
InChIKeySRNDCGWMWWQSLH-UHFFFAOYSA-N
MW343.47 g/mol
LogP5.29
Rot. Bonds12

About decyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate

decyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 67264876) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is decyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namedecyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID67264876
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Namedecyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCOC(=O)C(C#N)=Cc1cccc(OC)c1
InChIInChI=1S/C21H29NO3/c1-3-4-5-6-7-8-9-10-14-25-21(23)19(17-22)15-18-12-11-13-20(16-18)24-2/h11-13,15-16H,3-10,14H2,1-2H3
InChIKeySRNDCGWMWWQSLH-UHFFFAOYSA-N
XLogP5.29
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.47
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952
decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 3511303
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
hexyl 2-[(3-methoxyphenyl)methylidene]butanoate
CID 174848195
dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 57280673
(Z)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 2057524
[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537285
ethyl (E)-2-cyano-3-[3-[2-(3-methoxyphenoxy)propanoyloxy]phenyl]prop-2-enoate
CID 19204004
propyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 139577762
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 19195002
ethyl (E)-2-cyano-3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoate
CID 7317179
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354

Frequently Asked Questions

What is the IUPAC name of decyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of decyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate (CID 67264876) is decyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for decyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for decyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate is CCCCCCCCCCOC(=O)C(C#N)=Cc1cccc(OC)c1.
What is the InChIKey of decyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is SRNDCGWMWWQSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-3-4-5-6-7-8-9-10-14-25-21(23)19(17-22)15-18-12-11-13-20(16-18)24-2/h11-13,15-16H,3-10,14H2,1-2H3.
What are the key properties of decyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
decyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 343.47 g/mol, XLogP of 5.29, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 67264876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).