1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[[4-[2-(1H-imidazol-2-yl)ethyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole

C25H24Cl2N4O3 — CID 54075207

IUPAC1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[[4-[2-(1H-imidazol-2-yl)ethyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESClc1ccc([C@]2(Cn3ccnc3)OC[C@H](COc3ccc(CCc4ncc[nH]4)cc3)O2)c(Cl)c1
InChIInChI=1S/C25H24Cl2N4O3/c26-19-4-7-22(23(27)13-19)25(16-31-12-11-28-17-31)33-15-21(34-25)14-32-20-5-1-18(2-6-20)3-8-24-29-9-10-30-24/h1-2,4-7,9-13,17,21H,3,8,14-16H2,(H,29,30)/t21-,25+/m0/s1
InChIKeyMJFAGMSIVQMPEF-SQJMNOBHSA-N
MW499.40 g/mol
LogP5.05
Rot. Bonds9

About 1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[[4-[2-(1H-imidazol-2-yl)ethyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole

1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[[4-[2-(1H-imidazol-2-yl)ethyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 54075207) has the molecular formula C25H24Cl2N4O3 and a molecular weight of 499.40 g/mol. Its IUPAC name is 1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[[4-[2-(1H-imidazol-2-yl)ethyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[[4-[2-(1H-imidazol-2-yl)ethyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID54075207
Molecular FormulaC25H24Cl2N4O3
Molecular Weight499.40 g/mol
Exact Mass498.12
IUPAC Name1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[[4-[2-(1H-imidazol-2-yl)ethyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESClc1ccc([C@]2(Cn3ccnc3)OC[C@H](COc3ccc(CCc4ncc[nH]4)cc3)O2)c(Cl)c1
InChIInChI=1S/C25H24Cl2N4O3/c26-19-4-7-22(23(27)13-19)25(16-31-12-11-28-17-31)33-15-21(34-25)14-32-20-5-1-18(2-6-20)3-8-24-29-9-10-30-24/h1-2,4-7,9-13,17,21H,3,8,14-16H2,(H,29,30)/t21-,25+/m0/s1
InChIKeyMJFAGMSIVQMPEF-SQJMNOBHSA-N
XLogP5.05
TPSA74.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.40
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[[4-[2-(1H-imidazol-2-yl)ethyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole with MolForge

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Related Compounds

1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole;dihydrochloride
CID 70575721
1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]pyrazole
CID 54282452
1-[[4-[(3,5-dichlorophenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 70590204
1-[[2-(2,4-dichlorophenyl)-4-[[4-(1H-pyrazol-5-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 12833827
1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 13388848
2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]pyrimidine
CID 54086158
4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1H-1,2,4-triazole-5-thione
CID 54311167
1-[4-[[2-(4-chloro-2-methylphenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole
CID 23460920
4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-methyl-1H-1,2,4-triazole-5-thione
CID 54516402
1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylethanamine
CID 70525383
1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;dihydrochloride
CID 70539730
4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxamide
CID 12854726

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[[4-[2-(1H-imidazol-2-yl)ethyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[[4-[2-(1H-imidazol-2-yl)ethyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole (CID 54075207) is 1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[[4-[2-(1H-imidazol-2-yl)ethyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[[4-[2-(1H-imidazol-2-yl)ethyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[[4-[2-(1H-imidazol-2-yl)ethyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole is Clc1ccc([C@]2(Cn3ccnc3)OC[C@H](COc3ccc(CCc4ncc[nH]4)cc3)O2)c(Cl)c1.
What is the InChIKey of 1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[[4-[2-(1H-imidazol-2-yl)ethyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is MJFAGMSIVQMPEF-SQJMNOBHSA-N. The full InChI is InChI=1S/C25H24Cl2N4O3/c26-19-4-7-22(23(27)13-19)25(16-31-12-11-28-17-31)33-15-21(34-25)14-32-20-5-1-18(2-6-20)3-8-24-29-9-10-30-24/h1-2,4-7,9-13,17,21H,3,8,14-16H2,(H,29,30)/t21-,25+/m0/s1.
What are the key properties of 1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[[4-[2-(1H-imidazol-2-yl)ethyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[[4-[2-(1H-imidazol-2-yl)ethyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 499.40 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[[4-[2-(1H-imidazol-2-yl)ethyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 54075207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).