(Z)-2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dibutylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid

C38H38N2O4 — CID 139577698

About (Z)-2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dibutylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid

(Z)-2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dibutylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid (PubChem CID 139577698) has the molecular formula C38H38N2O4 and a molecular weight of 586.73 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dibutylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dibutylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid
• PubChem CID: 139577698
• Molecular Formula: C38H38N2O4
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.28
• IUPAC Name: (Z)-2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dibutylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid
• SMILES: CCCCN(CCCC)c1ccc2c(C)c(/C=C/c3ccc(/C=C/c4ccc(/C=C(/C#N)C(=O)O)cc4)cc3)c(=O)oc2c1
• InChI: InChI=1S/C38H38N2O4/c1-4-6-22-40(23-7-5-2)33-19-21-34-27(3)35(38(43)44-36(34)25-33)20-18-30-12-10-28(11-13-30)8-9-29-14-16-31(17-15-29)24-32(26-39)37(41)42/h8-21,24-25H,4-7,22-23H2,1-3H3,(H,41,42)/b9-8+,20-18+,32-24-
• InChIKey: LJOISHBEQAJZOA-BOKSUOHDSA-N
• XLogP: 8.84
• TPSA: 94.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dibutylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid?

The IUPAC name of (Z)-2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dibutylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid (CID 139577698) is (Z)-2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dibutylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (Z)-2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dibutylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (Z)-2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dibutylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid is CCCCN(CCCC)c1ccc2c(C)c(/C=C/c3ccc(/C=C/c4ccc(/C=C(/C#N)C(=O)O)cc4)cc3)c(=O)oc2c1.

What is the InChIKey of (Z)-2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dibutylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid?

The InChIKey is LJOISHBEQAJZOA-BOKSUOHDSA-N. The full InChI is InChI=1S/C38H38N2O4/c1-4-6-22-40(23-7-5-2)33-19-21-34-27(3)35(38(43)44-36(34)25-33)20-18-30-12-10-28(11-13-30)8-9-29-14-16-31(17-15-29)24-32(26-39)37(41)42/h8-21,24-25H,4-7,22-23H2,1-3H3,(H,41,42)/b9-8+,20-18+,32-24-.

What are the key properties of (Z)-2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dibutylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid?

(Z)-2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dibutylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 586.73 g/mol, XLogP of 8.84, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dibutylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 139577698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).