1,3-dichloro-2-[5-[2,6-dichloro-4-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]phenoxy]pentoxy]-5-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]benzene

C45H48Cl8O4 — CID 59168487

About 1,3-dichloro-2-[5-[2,6-dichloro-4-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]phenoxy]pentoxy]-5-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]benzene

1,3-dichloro-2-[5-[2,6-dichloro-4-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]phenoxy]pentoxy]-5-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]benzene (PubChem CID 59168487) has the molecular formula C45H48Cl8O4 and a molecular weight of 936.50 g/mol. Its IUPAC name is 1,3-dichloro-2-[5-[2,6-dichloro-4-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]phenoxy]pentoxy]-5-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]benzene.

Molecular Properties

• Compound Name: 1,3-dichloro-2-[5-[2,6-dichloro-4-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]phenoxy]pentoxy]-5-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]benzene
• PubChem CID: 59168487
• Molecular Formula: C45H48Cl8O4
• Molecular Weight: 936.50 g/mol
• Exact Mass: 932.11
• IUPAC Name: 1,3-dichloro-2-[5-[2,6-dichloro-4-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]phenoxy]pentoxy]-5-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]benzene
• SMILES: C=CCCCOc1c(Cl)cc(C(C)(C)c2cc(Cl)c(OCCCCCOc3c(Cl)cc(C(C)(C)c4cc(Cl)c(OCCCC=C)c(Cl)c4)cc3Cl)c(Cl)c2)cc1Cl
• InChI: InChI=1S/C45H48Cl8O4/c1-7-9-12-16-54-40-32(46)20-28(21-33(40)47)44(3,4)30-24-36(50)42(37(51)25-30)56-18-14-11-15-19-57-43-38(52)26-31(27-39(43)53)45(5,6)29-22-34(48)41(35(49)23-29)55-17-13-10-8-2/h7-8,20-27H,1-2,9-19H2,3-6H3
• InChIKey: CRVXAYVFWCOMDG-UHFFFAOYSA-N
• XLogP: 16.88
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.50
LogP ≤ 5	16.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-[5-[2,6-dichloro-4-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]phenoxy]pentoxy]-5-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]benzene?

The IUPAC name of 1,3-dichloro-2-[5-[2,6-dichloro-4-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]phenoxy]pentoxy]-5-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]benzene (CID 59168487) is 1,3-dichloro-2-[5-[2,6-dichloro-4-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]phenoxy]pentoxy]-5-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]benzene.

What is the SMILES notation for 1,3-dichloro-2-[5-[2,6-dichloro-4-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]phenoxy]pentoxy]-5-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]benzene?

The canonical SMILES for 1,3-dichloro-2-[5-[2,6-dichloro-4-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]phenoxy]pentoxy]-5-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]benzene is C=CCCCOc1c(Cl)cc(C(C)(C)c2cc(Cl)c(OCCCCCOc3c(Cl)cc(C(C)(C)c4cc(Cl)c(OCCCC=C)c(Cl)c4)cc3Cl)c(Cl)c2)cc1Cl.

What is the InChIKey of 1,3-dichloro-2-[5-[2,6-dichloro-4-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]phenoxy]pentoxy]-5-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]benzene?

The InChIKey is CRVXAYVFWCOMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48Cl8O4/c1-7-9-12-16-54-40-32(46)20-28(21-33(40)47)44(3,4)30-24-36(50)42(37(51)25-30)56-18-14-11-15-19-57-43-38(52)26-31(27-39(43)53)45(5,6)29-22-34(48)41(35(49)23-29)55-17-13-10-8-2/h7-8,20-27H,1-2,9-19H2,3-6H3.

What are the key properties of 1,3-dichloro-2-[5-[2,6-dichloro-4-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]phenoxy]pentoxy]-5-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]benzene?

1,3-dichloro-2-[5-[2,6-dichloro-4-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]phenoxy]pentoxy]-5-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]benzene has a molecular weight of 936.50 g/mol, XLogP of 16.88, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dichloro-2-[5-[2,6-dichloro-4-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]phenoxy]pentoxy]-5-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]benzene is sourced from PubChem (CID 59168487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).