2-chloro-3-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]anilino]naphthalene-1,4-dione

C26H18ClNO5 — CID 168510262

About 2-chloro-3-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]anilino]naphthalene-1,4-dione

2-chloro-3-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]anilino]naphthalene-1,4-dione (PubChem CID 168510262) has the molecular formula C26H18ClNO5 and a molecular weight of 459.89 g/mol. Its IUPAC name is 2-chloro-3-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]anilino]naphthalene-1,4-dione.

Molecular Properties

• Compound Name: 2-chloro-3-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]anilino]naphthalene-1,4-dione
• PubChem CID: 168510262
• Molecular Formula: C26H18ClNO5
• Molecular Weight: 459.89 g/mol
• Exact Mass: 459.09
• IUPAC Name: 2-chloro-3-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]anilino]naphthalene-1,4-dione
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(NC3=C(Cl)C(=O)c4ccccc4C3=O)cc2)cc1O
• InChI: InChI=1S/C26H18ClNO5/c1-33-22-13-7-15(14-21(22)30)6-12-20(29)16-8-10-17(11-9-16)28-24-23(27)25(31)18-4-2-3-5-19(18)26(24)32/h2-14,28,30H,1H3/b12-6+
• InChIKey: QAIKHIOYMJNMTF-WUXMJOGZSA-N
• XLogP: 5.24
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.89
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]anilino]naphthalene-1,4-dione?

The IUPAC name of 2-chloro-3-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]anilino]naphthalene-1,4-dione (CID 168510262) is 2-chloro-3-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]anilino]naphthalene-1,4-dione.

What is the SMILES notation for 2-chloro-3-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]anilino]naphthalene-1,4-dione?

The canonical SMILES for 2-chloro-3-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]anilino]naphthalene-1,4-dione is COc1ccc(/C=C/C(=O)c2ccc(NC3=C(Cl)C(=O)c4ccccc4C3=O)cc2)cc1O.

What is the InChIKey of 2-chloro-3-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]anilino]naphthalene-1,4-dione?

The InChIKey is QAIKHIOYMJNMTF-WUXMJOGZSA-N. The full InChI is InChI=1S/C26H18ClNO5/c1-33-22-13-7-15(14-21(22)30)6-12-20(29)16-8-10-17(11-9-16)28-24-23(27)25(31)18-4-2-3-5-19(18)26(24)32/h2-14,28,30H,1H3/b12-6+.

What are the key properties of 2-chloro-3-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]anilino]naphthalene-1,4-dione?

2-chloro-3-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]anilino]naphthalene-1,4-dione has a molecular weight of 459.89 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]anilino]naphthalene-1,4-dione is sourced from PubChem (CID 168510262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).