bicyclo[2.2.0]hexa-1,3,5-triene;[7-chloro-2,3-bis(4-chloro-2-hydroxyphenoxy)-4-propan-2-yloxynaphthalen-1-yl] acetate

C33H25Cl3O7 — CID 23038692

About bicyclo[2.2.0]hexa-1,3,5-triene;[7-chloro-2,3-bis(4-chloro-2-hydroxyphenoxy)-4-propan-2-yloxynaphthalen-1-yl] acetate

bicyclo[2.2.0]hexa-1,3,5-triene;[7-chloro-2,3-bis(4-chloro-2-hydroxyphenoxy)-4-propan-2-yloxynaphthalen-1-yl] acetate (PubChem CID 23038692) has the molecular formula C33H25Cl3O7 and a molecular weight of 639.92 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;[7-chloro-2,3-bis(4-chloro-2-hydroxyphenoxy)-4-propan-2-yloxynaphthalen-1-yl] acetate.

Molecular Properties

• Compound Name: bicyclo[2.2.0]hexa-1,3,5-triene;[7-chloro-2,3-bis(4-chloro-2-hydroxyphenoxy)-4-propan-2-yloxynaphthalen-1-yl] acetate
• PubChem CID: 23038692
• Molecular Formula: C33H25Cl3O7
• Molecular Weight: 639.92 g/mol
• Exact Mass: 638.07
• IUPAC Name: bicyclo[2.2.0]hexa-1,3,5-triene;[7-chloro-2,3-bis(4-chloro-2-hydroxyphenoxy)-4-propan-2-yloxynaphthalen-1-yl] acetate
• SMILES: CC(=O)Oc1c(Oc2ccc(Cl)cc2O)c(Oc2ccc(Cl)cc2O)c(OC(C)C)c2ccc(Cl)cc12.c1cc2ccc1-2
• InChI: InChI=1S/C27H21Cl3O7.C6H4/c1-13(2)34-24-18-7-4-15(28)10-19(18)25(35-14(3)31)27(37-23-9-6-17(30)12-21(23)33)26(24)36-22-8-5-16(29)11-20(22)32;1-2-6-4-3-5(1)6/h4-13,32-33H,1-3H3;1-4H
• InChIKey: VYLLHNPPMCXMCY-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 94.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.92
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;[7-chloro-2,3-bis(4-chloro-2-hydroxyphenoxy)-4-propan-2-yloxynaphthalen-1-yl] acetate?

The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;[7-chloro-2,3-bis(4-chloro-2-hydroxyphenoxy)-4-propan-2-yloxynaphthalen-1-yl] acetate (CID 23038692) is bicyclo[2.2.0]hexa-1,3,5-triene;[7-chloro-2,3-bis(4-chloro-2-hydroxyphenoxy)-4-propan-2-yloxynaphthalen-1-yl] acetate.

What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;[7-chloro-2,3-bis(4-chloro-2-hydroxyphenoxy)-4-propan-2-yloxynaphthalen-1-yl] acetate?

The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;[7-chloro-2,3-bis(4-chloro-2-hydroxyphenoxy)-4-propan-2-yloxynaphthalen-1-yl] acetate is CC(=O)Oc1c(Oc2ccc(Cl)cc2O)c(Oc2ccc(Cl)cc2O)c(OC(C)C)c2ccc(Cl)cc12.c1cc2ccc1-2.

What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;[7-chloro-2,3-bis(4-chloro-2-hydroxyphenoxy)-4-propan-2-yloxynaphthalen-1-yl] acetate?

The InChIKey is VYLLHNPPMCXMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl3O7.C6H4/c1-13(2)34-24-18-7-4-15(28)10-19(18)25(35-14(3)31)27(37-23-9-6-17(30)12-21(23)33)26(24)36-22-8-5-16(29)11-20(22)32;1-2-6-4-3-5(1)6/h4-13,32-33H,1-3H3;1-4H.

What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;[7-chloro-2,3-bis(4-chloro-2-hydroxyphenoxy)-4-propan-2-yloxynaphthalen-1-yl] acetate?

bicyclo[2.2.0]hexa-1,3,5-triene;[7-chloro-2,3-bis(4-chloro-2-hydroxyphenoxy)-4-propan-2-yloxynaphthalen-1-yl] acetate has a molecular weight of 639.92 g/mol, XLogP of 10.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bicyclo[2.2.0]hexa-1,3,5-triene;[7-chloro-2,3-bis(4-chloro-2-hydroxyphenoxy)-4-propan-2-yloxynaphthalen-1-yl] acetate is sourced from PubChem (CID 23038692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).