[4-acetyloxy-6-chloro-2,3-bis(2-chlorophenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate;bicyclo[2.2.0]hexa-1,3,5-triene

C37H31Cl3O6 — CID 23038180

About [4-acetyloxy-6-chloro-2,3-bis(2-chlorophenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate;bicyclo[2.2.0]hexa-1,3,5-triene

[4-acetyloxy-6-chloro-2,3-bis(2-chlorophenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate;bicyclo[2.2.0]hexa-1,3,5-triene (PubChem CID 23038180) has the molecular formula C37H31Cl3O6 and a molecular weight of 678.01 g/mol. Its IUPAC name is [4-acetyloxy-6-chloro-2,3-bis(2-chlorophenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate;bicyclo[2.2.0]hexa-1,3,5-triene.

Molecular Properties

• Compound Name: [4-acetyloxy-6-chloro-2,3-bis(2-chlorophenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate;bicyclo[2.2.0]hexa-1,3,5-triene
• PubChem CID: 23038180
• Molecular Formula: C37H31Cl3O6
• Molecular Weight: 678.01 g/mol
• Exact Mass: 676.12
• IUPAC Name: [4-acetyloxy-6-chloro-2,3-bis(2-chlorophenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate;bicyclo[2.2.0]hexa-1,3,5-triene
• SMILES: CCCC(C)(C)C(=O)Oc1c(Oc2ccccc2Cl)c(Oc2ccccc2Cl)c(OC(C)=O)c2cc(Cl)ccc12.c1cc2ccc1-2
• InChI: InChI=1S/C31H27Cl3O6.C6H4/c1-5-16-31(3,4)30(36)40-26-20-15-14-19(32)17-21(20)27(37-18(2)35)29(39-25-13-9-7-11-23(25)34)28(26)38-24-12-8-6-10-22(24)33;1-2-6-4-3-5(1)6/h6-15,17H,5,16H2,1-4H3;1-4H
• InChIKey: HMGXZHLDDVGBSL-UHFFFAOYSA-N
• XLogP: 11.71
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.01
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-6-chloro-2,3-bis(2-chlorophenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate;bicyclo[2.2.0]hexa-1,3,5-triene?

The IUPAC name of [4-acetyloxy-6-chloro-2,3-bis(2-chlorophenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate;bicyclo[2.2.0]hexa-1,3,5-triene (CID 23038180) is [4-acetyloxy-6-chloro-2,3-bis(2-chlorophenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate;bicyclo[2.2.0]hexa-1,3,5-triene.

What is the SMILES notation for [4-acetyloxy-6-chloro-2,3-bis(2-chlorophenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate;bicyclo[2.2.0]hexa-1,3,5-triene?

The canonical SMILES for [4-acetyloxy-6-chloro-2,3-bis(2-chlorophenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate;bicyclo[2.2.0]hexa-1,3,5-triene is CCCC(C)(C)C(=O)Oc1c(Oc2ccccc2Cl)c(Oc2ccccc2Cl)c(OC(C)=O)c2cc(Cl)ccc12.c1cc2ccc1-2.

What is the InChIKey of [4-acetyloxy-6-chloro-2,3-bis(2-chlorophenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate;bicyclo[2.2.0]hexa-1,3,5-triene?

The InChIKey is HMGXZHLDDVGBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl3O6.C6H4/c1-5-16-31(3,4)30(36)40-26-20-15-14-19(32)17-21(20)27(37-18(2)35)29(39-25-13-9-7-11-23(25)34)28(26)38-24-12-8-6-10-22(24)33;1-2-6-4-3-5(1)6/h6-15,17H,5,16H2,1-4H3;1-4H.

What are the key properties of [4-acetyloxy-6-chloro-2,3-bis(2-chlorophenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate;bicyclo[2.2.0]hexa-1,3,5-triene?

[4-acetyloxy-6-chloro-2,3-bis(2-chlorophenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate;bicyclo[2.2.0]hexa-1,3,5-triene has a molecular weight of 678.01 g/mol, XLogP of 11.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-acetyloxy-6-chloro-2,3-bis(2-chlorophenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate;bicyclo[2.2.0]hexa-1,3,5-triene is sourced from PubChem (CID 23038180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).