[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate

C33H25ClO6 — CID 5067900

About [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate

[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 5067900) has the molecular formula C33H25ClO6 and a molecular weight of 553.01 g/mol. Its IUPAC name is [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
• PubChem CID: 5067900
• Molecular Formula: C33H25ClO6
• Molecular Weight: 553.01 g/mol
• Exact Mass: 552.13
• IUPAC Name: [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
• SMILES: Cc1cc(C)cc(Oc2coc3cc(OC(=O)C=Cc4ccc(OCc5ccccc5Cl)cc4)ccc3c2=O)c1
• InChI: InChI=1S/C33H25ClO6/c1-21-15-22(2)17-27(16-21)39-31-20-38-30-18-26(12-13-28(30)33(31)36)40-32(35)14-9-23-7-10-25(11-8-23)37-19-24-5-3-4-6-29(24)34/h3-18,20H,19H2,1-2H3
• InChIKey: QACYONHADZQARD-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 74.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.01
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate?

The IUPAC name of [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate (CID 5067900) is [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate.

What is the SMILES notation for [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate?

The canonical SMILES for [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate is Cc1cc(C)cc(Oc2coc3cc(OC(=O)C=Cc4ccc(OCc5ccccc5Cl)cc4)ccc3c2=O)c1.

What is the InChIKey of [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate?

The InChIKey is QACYONHADZQARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClO6/c1-21-15-22(2)17-27(16-21)39-31-20-38-30-18-26(12-13-28(30)33(31)36)40-32(35)14-9-23-7-10-25(11-8-23)37-19-24-5-3-4-6-29(24)34/h3-18,20H,19H2,1-2H3.

What are the key properties of [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate?

[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 553.01 g/mol, XLogP of 8.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 5067900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).