(Z)-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-dichloro-4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid

C24H16Cl4O5 — CID 20583559

About (Z)-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-dichloro-4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid

(Z)-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-dichloro-4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 20583559) has the molecular formula C24H16Cl4O5 and a molecular weight of 526.20 g/mol. Its IUPAC name is (Z)-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-dichloro-4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-dichloro-4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
• PubChem CID: 20583559
• Molecular Formula: C24H16Cl4O5
• Molecular Weight: 526.20 g/mol
• Exact Mass: 523.98
• IUPAC Name: (Z)-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-dichloro-4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
• SMILES: O=C(O)/C(=C\c1cc(Cl)c(OCc2c(Cl)cccc2Cl)c(Cl)c1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H16Cl4O5/c25-17-2-1-3-18(26)16(17)11-31-23-19(27)8-14(9-20(23)28)7-15(24(29)30)6-13-4-5-21-22(10-13)33-12-32-21/h1-5,7-10H,6,11-12H2,(H,29,30)/b15-7-
• InChIKey: CJIVMGGXPWNQAK-CHHVJCJISA-N
• XLogP: 7.32
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.20
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-dichloro-4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid?

The IUPAC name of (Z)-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-dichloro-4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid (CID 20583559) is (Z)-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-dichloro-4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid.

What is the SMILES notation for (Z)-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-dichloro-4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid?

The canonical SMILES for (Z)-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-dichloro-4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid is O=C(O)/C(=C\c1cc(Cl)c(OCc2c(Cl)cccc2Cl)c(Cl)c1)Cc1ccc2c(c1)OCO2.

What is the InChIKey of (Z)-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-dichloro-4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid?

The InChIKey is CJIVMGGXPWNQAK-CHHVJCJISA-N. The full InChI is InChI=1S/C24H16Cl4O5/c25-17-2-1-3-18(26)16(17)11-31-23-19(27)8-14(9-20(23)28)7-15(24(29)30)6-13-4-5-21-22(10-13)33-12-32-21/h1-5,7-10H,6,11-12H2,(H,29,30)/b15-7-.

What are the key properties of (Z)-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-dichloro-4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid?

(Z)-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-dichloro-4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 526.20 g/mol, XLogP of 7.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-dichloro-4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 20583559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).