1-butyl-4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole

C27H28Cl2N4O3 — CID 54483068

IUPAC1-butyl-4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole
SMILESCCCCn1cnc(-c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)c1
InChIInChI=1S/C27H28Cl2N4O3/c1-2-3-11-32-14-26(31-19-32)20-4-7-22(8-5-20)34-15-23-16-35-27(36-23,17-33-12-10-30-18-33)24-9-6-21(28)13-25(24)29/h4-10,12-14,18-19,23H,2-3,11,15-17H2,1H3/t23-,27-/m1/s1
InChIKeyXQJLCQSEGAYGCL-YIXXDRMTSA-N
MW527.45 g/mol
LogP6.20
Rot. Bonds10

About 1-butyl-4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole

1-butyl-4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole (PubChem CID 54483068) has the molecular formula C27H28Cl2N4O3 and a molecular weight of 527.45 g/mol. Its IUPAC name is 1-butyl-4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole.

Molecular Properties

Compound Name1-butyl-4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole
PubChem CID54483068
Molecular FormulaC27H28Cl2N4O3
Molecular Weight527.45 g/mol
Exact Mass526.15
IUPAC Name1-butyl-4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole
SMILESCCCCn1cnc(-c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)c1
InChIInChI=1S/C27H28Cl2N4O3/c1-2-3-11-32-14-26(31-19-32)20-4-7-22(8-5-20)34-15-23-16-35-27(36-23,17-33-12-10-30-18-33)24-9-6-21(28)13-25(24)29/h4-10,12-14,18-19,23H,2-3,11,15-17H2,1H3/t23-,27-/m1/s1
InChIKeyXQJLCQSEGAYGCL-YIXXDRMTSA-N
XLogP6.20
TPSA63.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.45
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-butyl-4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole?
The IUPAC name of 1-butyl-4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole (CID 54483068) is 1-butyl-4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole.
What is the SMILES notation for 1-butyl-4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole?
The canonical SMILES for 1-butyl-4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole is CCCCn1cnc(-c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)c1.
What is the InChIKey of 1-butyl-4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole?
The InChIKey is XQJLCQSEGAYGCL-YIXXDRMTSA-N. The full InChI is InChI=1S/C27H28Cl2N4O3/c1-2-3-11-32-14-26(31-19-32)20-4-7-22(8-5-20)34-15-23-16-35-27(36-23,17-33-12-10-30-18-33)24-9-6-21(28)13-25(24)29/h4-10,12-14,18-19,23H,2-3,11,15-17H2,1H3/t23-,27-/m1/s1.
What are the key properties of 1-butyl-4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole?
1-butyl-4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole has a molecular weight of 527.45 g/mol, XLogP of 6.20, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole is sourced from PubChem (CID 54483068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).