(E)-2-cyano-3-[5-[7-(N-naphthalen-1-ylanilino)-9,10-dihydrophenanthren-2-yl]furan-2-yl]prop-2-enoic acid

C38H26N2O3 — CID 102524659

About (E)-2-cyano-3-[5-[7-(N-naphthalen-1-ylanilino)-9,10-dihydrophenanthren-2-yl]furan-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[7-(N-naphthalen-1-ylanilino)-9,10-dihydrophenanthren-2-yl]furan-2-yl]prop-2-enoic acid (PubChem CID 102524659) has the molecular formula C38H26N2O3 and a molecular weight of 558.64 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[7-(N-naphthalen-1-ylanilino)-9,10-dihydrophenanthren-2-yl]furan-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[5-[7-(N-naphthalen-1-ylanilino)-9,10-dihydrophenanthren-2-yl]furan-2-yl]prop-2-enoic acid
• PubChem CID: 102524659
• Molecular Formula: C38H26N2O3
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.19
• IUPAC Name: (E)-2-cyano-3-[5-[7-(N-naphthalen-1-ylanilino)-9,10-dihydrophenanthren-2-yl]furan-2-yl]prop-2-enoic acid
• SMILES: N#C/C(=C\c1ccc(-c2ccc3c(c2)CCc2cc(N(c4ccccc4)c4cccc5ccccc45)ccc2-3)o1)C(=O)O
• InChI: InChI=1S/C38H26N2O3/c39-24-29(38(41)42)23-32-17-20-37(43-32)28-15-18-33-26(21-28)13-14-27-22-31(16-19-34(27)33)40(30-9-2-1-3-10-30)36-12-6-8-25-7-4-5-11-35(25)36/h1-12,15-23H,13-14H2,(H,41,42)/b29-23+
• InChIKey: HHZUHUKWKGBCAF-BYNJWEBRSA-N
• XLogP: 9.33
• TPSA: 77.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[7-(N-naphthalen-1-ylanilino)-9,10-dihydrophenanthren-2-yl]furan-2-yl]prop-2-enoic acid?

The IUPAC name of (E)-2-cyano-3-[5-[7-(N-naphthalen-1-ylanilino)-9,10-dihydrophenanthren-2-yl]furan-2-yl]prop-2-enoic acid (CID 102524659) is (E)-2-cyano-3-[5-[7-(N-naphthalen-1-ylanilino)-9,10-dihydrophenanthren-2-yl]furan-2-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-2-cyano-3-[5-[7-(N-naphthalen-1-ylanilino)-9,10-dihydrophenanthren-2-yl]furan-2-yl]prop-2-enoic acid?

The canonical SMILES for (E)-2-cyano-3-[5-[7-(N-naphthalen-1-ylanilino)-9,10-dihydrophenanthren-2-yl]furan-2-yl]prop-2-enoic acid is N#C/C(=C\c1ccc(-c2ccc3c(c2)CCc2cc(N(c4ccccc4)c4cccc5ccccc45)ccc2-3)o1)C(=O)O.

What is the InChIKey of (E)-2-cyano-3-[5-[7-(N-naphthalen-1-ylanilino)-9,10-dihydrophenanthren-2-yl]furan-2-yl]prop-2-enoic acid?

The InChIKey is HHZUHUKWKGBCAF-BYNJWEBRSA-N. The full InChI is InChI=1S/C38H26N2O3/c39-24-29(38(41)42)23-32-17-20-37(43-32)28-15-18-33-26(21-28)13-14-27-22-31(16-19-34(27)33)40(30-9-2-1-3-10-30)36-12-6-8-25-7-4-5-11-35(25)36/h1-12,15-23H,13-14H2,(H,41,42)/b29-23+.

What are the key properties of (E)-2-cyano-3-[5-[7-(N-naphthalen-1-ylanilino)-9,10-dihydrophenanthren-2-yl]furan-2-yl]prop-2-enoic acid?

(E)-2-cyano-3-[5-[7-(N-naphthalen-1-ylanilino)-9,10-dihydrophenanthren-2-yl]furan-2-yl]prop-2-enoic acid has a molecular weight of 558.64 g/mol, XLogP of 9.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[5-[7-(N-naphthalen-1-ylanilino)-9,10-dihydrophenanthren-2-yl]furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 102524659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).