1-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

C30H29ClFNO4 — CID 68551784

About 1-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

1-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 68551784) has the molecular formula C30H29ClFNO4 and a molecular weight of 522.02 g/mol. Its IUPAC name is 1-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

• Compound Name: 1-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
• PubChem CID: 68551784
• Molecular Formula: C30H29ClFNO4
• Molecular Weight: 522.02 g/mol
• Exact Mass: 521.18
• IUPAC Name: 1-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
• SMILES: CCN(CC)c1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)c(OCc2c(F)cccc2Cl)c1
• InChI: InChI=1S/C30H29ClFNO4/c1-3-33(4-2)23-13-11-22(30(18-23)37-20-27-28(31)6-5-7-29(27)32)12-17-26(36)19-25(35)16-10-21-8-14-24(34)15-9-21/h5-18,34H,3-4,19-20H2,1-2H3
• InChIKey: IDYVOZWUCHPSSJ-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.02
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?

The IUPAC name of 1-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (CID 68551784) is 1-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.

What is the SMILES notation for 1-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?

The canonical SMILES for 1-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is CCN(CC)c1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)c(OCc2c(F)cccc2Cl)c1.

What is the InChIKey of 1-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?

The InChIKey is IDYVOZWUCHPSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFNO4/c1-3-33(4-2)23-13-11-22(30(18-23)37-20-27-28(31)6-5-7-29(27)32)12-17-26(36)19-25(35)16-10-21-8-14-24(34)15-9-21/h5-18,34H,3-4,19-20H2,1-2H3.

What are the key properties of 1-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?

1-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 522.02 g/mol, XLogP of 6.86, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 68551784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).