[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate

C35H29ClO6 — CID 3342724

About [3-(4-tert-butylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate

[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 3342724) has the molecular formula C35H29ClO6 and a molecular weight of 581.06 g/mol. Its IUPAC name is [3-(4-tert-butylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [3-(4-tert-butylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
• PubChem CID: 3342724
• Molecular Formula: C35H29ClO6
• Molecular Weight: 581.06 g/mol
• Exact Mass: 580.17
• IUPAC Name: [3-(4-tert-butylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
• SMILES: CC(C)(C)c1ccc(Oc2coc3cc(OC(=O)C=Cc4ccc(OCc5ccccc5Cl)cc4)ccc3c2=O)cc1
• InChI: InChI=1S/C35H29ClO6/c1-35(2,3)25-11-15-27(16-12-25)41-32-22-40-31-20-28(17-18-29(31)34(32)38)42-33(37)19-10-23-8-13-26(14-9-23)39-21-24-6-4-5-7-30(24)36/h4-20,22H,21H2,1-3H3
• InChIKey: GIAHASXIIJNBJL-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 74.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.06
LogP ≤ 5	8.73
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-(4-tert-butylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate?

The IUPAC name of [3-(4-tert-butylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate (CID 3342724) is [3-(4-tert-butylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate.

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

The canonical SMILES for [3-(4-tert-butylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate is CC(C)(C)c1ccc(Oc2coc3cc(OC(=O)C=Cc4ccc(OCc5ccccc5Cl)cc4)ccc3c2=O)cc1.

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

The InChIKey is GIAHASXIIJNBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29ClO6/c1-35(2,3)25-11-15-27(16-12-25)41-32-22-40-31-20-28(17-18-29(31)34(32)38)42-33(37)19-10-23-8-13-26(14-9-23)39-21-24-6-4-5-7-30(24)36/h4-20,22H,21H2,1-3H3.

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

[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 581.06 g/mol, XLogP of 8.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-tert-butylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 3342724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).