(E)-2-cyano-3-[4-(dipentylamino)phenyl]prop-2-enoic acid

C20H28N2O2 — CID 71667414

IUPAC(E)-2-cyano-3-[4-(dipentylamino)phenyl]prop-2-enoic acid
SMILESCCCCCN(CCCCC)c1ccc(/C=C(\C#N)C(=O)O)cc1
InChIInChI=1S/C20H28N2O2/c1-3-5-7-13-22(14-8-6-4-2)19-11-9-17(10-12-19)15-18(16-21)20(23)24/h9-12,15H,3-8,13-14H2,1-2H3,(H,23,24)/b18-15+
InChIKeyWRMVQBCCLSJRCQ-OBGWFSINSA-N
MW328.46 g/mol
LogP4.86
Rot. Bonds11

About (E)-2-cyano-3-[4-(dipentylamino)phenyl]prop-2-enoic acid

(E)-2-cyano-3-[4-(dipentylamino)phenyl]prop-2-enoic acid (PubChem CID 71667414) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(dipentylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(dipentylamino)phenyl]prop-2-enoic acid
PubChem CID71667414
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name(E)-2-cyano-3-[4-(dipentylamino)phenyl]prop-2-enoic acid
SMILESCCCCCN(CCCCC)c1ccc(/C=C(\C#N)C(=O)O)cc1
InChIInChI=1S/C20H28N2O2/c1-3-5-7-13-22(14-8-6-4-2)19-11-9-17(10-12-19)15-18(16-21)20(23)24/h9-12,15H,3-8,13-14H2,1-2H3,(H,23,24)/b18-15+
InChIKeyWRMVQBCCLSJRCQ-OBGWFSINSA-N
XLogP4.86
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(dipentylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[4-(dipentylamino)phenyl]prop-2-enoic acid (CID 71667414) is (E)-2-cyano-3-[4-(dipentylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[4-(dipentylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[4-(dipentylamino)phenyl]prop-2-enoic acid is CCCCCN(CCCCC)c1ccc(/C=C(\C#N)C(=O)O)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-(dipentylamino)phenyl]prop-2-enoic acid?
The InChIKey is WRMVQBCCLSJRCQ-OBGWFSINSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-3-5-7-13-22(14-8-6-4-2)19-11-9-17(10-12-19)15-18(16-21)20(23)24/h9-12,15H,3-8,13-14H2,1-2H3,(H,23,24)/b18-15+.
What are the key properties of (E)-2-cyano-3-[4-(dipentylamino)phenyl]prop-2-enoic acid?
(E)-2-cyano-3-[4-(dipentylamino)phenyl]prop-2-enoic acid has a molecular weight of 328.46 g/mol, XLogP of 4.86, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(dipentylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 71667414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).