(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid

C24H20N2O6 — CID 102013525

IUPAC(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1ccccc1OCCCCOc1ccccc1/C=C(\C#N)C(=O)O)C(=O)O
InChIInChI=1S/C24H20N2O6/c25-15-19(23(27)28)13-17-7-1-3-9-21(17)31-11-5-6-12-32-22-10-4-2-8-18(22)14-20(16-26)24(29)30/h1-4,7-10,13-14H,5-6,11-12H2,(H,27,28)(H,29,30)/b19-13+,20-14+
InChIKeyIEKUHVJKPZDVAV-IWGRKNQJSA-N
MW432.43 g/mol
LogP3.91
Rot. Bonds11

About (E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid

(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 102013525) has the molecular formula C24H20N2O6 and a molecular weight of 432.43 g/mol. Its IUPAC name is (E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
PubChem CID102013525
Molecular FormulaC24H20N2O6
Molecular Weight432.43 g/mol
Exact Mass432.13
IUPAC Name(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1ccccc1OCCCCOc1ccccc1/C=C(\C#N)C(=O)O)C(=O)O
InChIInChI=1S/C24H20N2O6/c25-15-19(23(27)28)13-17-7-1-3-9-21(17)31-11-5-6-12-32-22-10-4-2-8-18(22)14-20(16-26)24(29)30/h1-4,7-10,13-14H,5-6,11-12H2,(H,27,28)(H,29,30)/b19-13+,20-14+
InChIKeyIEKUHVJKPZDVAV-IWGRKNQJSA-N
XLogP3.91
TPSA140.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze (E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid with MolForge

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Related Compounds

2-cyano-3-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20984483
2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20991185
2-cyano-3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993620
2-cyano-3-[2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987266
2-cyano-3-[2-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20992705
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217
3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20985683
2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 3287238
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
2-cyano-3-[2-[2-(2-ethoxyphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 22684435
3-[5-chloro-2-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20985693

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid (CID 102013525) is (E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid is N#C/C(=C\c1ccccc1OCCCCOc1ccccc1/C=C(\C#N)C(=O)O)C(=O)O.
What is the InChIKey of (E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is IEKUHVJKPZDVAV-IWGRKNQJSA-N. The full InChI is InChI=1S/C24H20N2O6/c25-15-19(23(27)28)13-17-7-1-3-9-21(17)31-11-5-6-12-32-22-10-4-2-8-18(22)14-20(16-26)24(29)30/h1-4,7-10,13-14H,5-6,11-12H2,(H,27,28)(H,29,30)/b19-13+,20-14+.
What are the key properties of (E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid?
(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 432.43 g/mol, XLogP of 3.91, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 102013525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).