2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dipropylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid

C37H36N2O4 — CID 139577747

About 2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dipropylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid

2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dipropylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid (PubChem CID 139577747) has the molecular formula C37H36N2O4 and a molecular weight of 572.71 g/mol. Its IUPAC name is 2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dipropylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dipropylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid
• PubChem CID: 139577747
• Molecular Formula: C37H36N2O4
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.27
• IUPAC Name: 2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dipropylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid
• SMILES: CCCN(CCC)c1ccc2c(CC)c(/C=C/c3ccc(/C=C/c4ccc(C=C(C#N)C(=O)O)cc4)cc3)c(=O)oc2c1
• InChI: InChI=1S/C37H36N2O4/c1-4-21-39(22-5-2)31-18-20-33-32(6-3)34(37(42)43-35(33)24-31)19-17-28-11-9-26(10-12-28)7-8-27-13-15-29(16-14-27)23-30(25-38)36(40)41/h7-20,23-24H,4-6,21-22H2,1-3H3,(H,40,41)/b8-7+,19-17+,30-23?
• InChIKey: STVLPIXZCYSXIU-WSVIXRPPSA-N
• XLogP: 8.31
• TPSA: 94.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	8.31
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 2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dipropylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid?

The IUPAC name of 2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dipropylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid (CID 139577747) is 2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dipropylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid.

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

The canonical SMILES for 2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dipropylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid is CCCN(CCC)c1ccc2c(CC)c(/C=C/c3ccc(/C=C/c4ccc(C=C(C#N)C(=O)O)cc4)cc3)c(=O)oc2c1.

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

The InChIKey is STVLPIXZCYSXIU-WSVIXRPPSA-N. The full InChI is InChI=1S/C37H36N2O4/c1-4-21-39(22-5-2)31-18-20-33-32(6-3)34(37(42)43-35(33)24-31)19-17-28-11-9-26(10-12-28)7-8-27-13-15-29(16-14-27)23-30(25-38)36(40)41/h7-20,23-24H,4-6,21-22H2,1-3H3,(H,40,41)/b8-7+,19-17+,30-23?.

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

2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dipropylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 572.71 g/mol, XLogP of 8.31, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dipropylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 139577747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).