Isoconazole

Name: Isoconazole — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₈H₁₄Cl₄N₂O — CID 6604385

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Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC1-[(2R)-2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]imidazole

SMILESClc1ccc([C@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1

InChIInChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2/t18-/m0/s1

InChIKeyMPIPASJGOJYODL-SFHVURJKSA-N

MW416.14 g/mol

LogP6.45

Rot. Bonds6

About Isoconazole

Isoconazole (PubChem CID 6604385) has the molecular formula C₁₈H₁₄Cl₄N₂O and a molecular weight of 416.14 g/mol. Its IUPAC name is 1-[(2R)-2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]imidazole.

Molecular Properties

Compound Name	Isoconazole
PubChem CID	6604385
Molecular Formula	C₁₈H₁₄Cl₄N₂O
Molecular Weight	416.14 g/mol
Exact Mass	413.99
IUPAC Name	1-[(2R)-2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]imidazole
SMILES	Clc1ccc([C@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
InChI	InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2/t18-/m0/s1
InChIKey	MPIPASJGOJYODL-SFHVURJKSA-N
XLogP	6.45
TPSA	27.05 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	6
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.14
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Related Compounds

Frequently Asked Questions

What is the IUPAC name of Isoconazole?

The IUPAC name of Isoconazole (CID 6604385) is 1-[(2R)-2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]imidazole.

What is the SMILES notation for Isoconazole?

The canonical SMILES for Isoconazole is Clc1ccc([C@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1.

What is the InChIKey of Isoconazole?

The InChIKey is MPIPASJGOJYODL-SFHVURJKSA-N. The full InChI is InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2/t18-/m0/s1.

What are the key properties of Isoconazole?

Isoconazole has a molecular weight of 416.14 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Isoconazole is sourced from PubChem (CID 6604385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules: I · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 6604385 — identifiers, structure, computed properties (public domain)
DrugCentral drug card 3309 — approved-drug record (CC BY-SA 4.0)

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