dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate

C24H35NO4 — CID 57280673

IUPACdodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCOC(=O)C(C#N)=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C24H35NO4/c1-4-5-6-7-8-9-10-11-12-13-16-29-24(26)21(19-25)17-20-14-15-22(27-2)23(18-20)28-3/h14-15,17-18H,4-13,16H2,1-3H3
InChIKeyVXODZMFRJRHJAV-UHFFFAOYSA-N
MW401.55 g/mol
LogP6.07
Rot. Bonds15

About dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate

dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 57280673) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namedodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID57280673
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Namedodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCOC(=O)C(C#N)=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C24H35NO4/c1-4-5-6-7-8-9-10-11-12-13-16-29-24(26)21(19-25)17-20-14-15-22(27-2)23(18-20)28-3/h14-15,17-18H,4-13,16H2,1-3H3
InChIKeyVXODZMFRJRHJAV-UHFFFAOYSA-N
XLogP6.07
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(E)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 6025938
2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4165571
2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate
CID 7948288
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-(3,4-didecoxyphenyl)prop-2-enoate
CID 170874357
decyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 67264876
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
butyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 9447247
2-methoxyethyl (Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 23007410
(4-nitrophenyl) (E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19195672
2-[[4-[13-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]tridecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 139830815

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 57280673) is dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate is CCCCCCCCCCCCOC(=O)C(C#N)=Cc1ccc(OC)c(OC)c1.
What is the InChIKey of dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is VXODZMFRJRHJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO4/c1-4-5-6-7-8-9-10-11-12-13-16-29-24(26)21(19-25)17-20-14-15-22(27-2)23(18-20)28-3/h14-15,17-18H,4-13,16H2,1-3H3.
What are the key properties of dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate?
dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 401.55 g/mol, XLogP of 6.07, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 57280673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).