[5-chloro-2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-4-methylphenyl]-phenylmethanone

C28H23Cl3N2O4 — CID 70588816

IUPAC[5-chloro-2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-4-methylphenyl]-phenylmethanone
SMILESCc1cc(OCC2COC(Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)c(C(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C28H23Cl3N2O4/c1-18-11-26(22(13-24(18)30)27(34)19-5-3-2-4-6-19)35-14-21-15-36-28(37-21,16-33-10-9-32-17-33)23-8-7-20(29)12-25(23)31/h2-13,17,21H,14-16H2,1H3
InChIKeySPSCWQOHBXKWRY-UHFFFAOYSA-N
MW557.86 g/mol
LogP6.73
Rot. Bonds8

About [5-chloro-2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-4-methylphenyl]-phenylmethanone

[5-chloro-2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-4-methylphenyl]-phenylmethanone (PubChem CID 70588816) has the molecular formula C28H23Cl3N2O4 and a molecular weight of 557.86 g/mol. Its IUPAC name is [5-chloro-2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-4-methylphenyl]-phenylmethanone.

Molecular Properties

Compound Name[5-chloro-2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-4-methylphenyl]-phenylmethanone
PubChem CID70588816
Molecular FormulaC28H23Cl3N2O4
Molecular Weight557.86 g/mol
Exact Mass556.07
IUPAC Name[5-chloro-2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-4-methylphenyl]-phenylmethanone
SMILESCc1cc(OCC2COC(Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)c(C(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C28H23Cl3N2O4/c1-18-11-26(22(13-24(18)30)27(34)19-5-3-2-4-6-19)35-14-21-15-36-28(37-21,16-33-10-9-32-17-33)23-8-7-20(29)12-25(23)31/h2-13,17,21H,14-16H2,1H3
InChIKeySPSCWQOHBXKWRY-UHFFFAOYSA-N
XLogP6.73
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.86
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide
CID 12854786
1-[[4-[(2-bromo-4-methylphenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 70589136
[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-phenylcarbamic acid
CID 54186816
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
phenyl N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate
CID 54436143
1-[[4-[(3,5-dichlorophenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 70590204
1-[4-[4-[5-(4-acetylpiperazin-1-yl)-2-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenoxy]phenyl]piperazin-1-yl]ethanone
CID 97161074
4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N-methylpiperazine-1-carboxamide
CID 54025055
[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol;oxalic acid
CID 123132413
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 54343351
1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-4-ium-1-yl]ethanone
CID 155640324
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 [5-chloro-2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-4-methylphenyl]-phenylmethanone?
The IUPAC name of [5-chloro-2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-4-methylphenyl]-phenylmethanone (CID 70588816) is [5-chloro-2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-4-methylphenyl]-phenylmethanone.
What is the SMILES notation for [5-chloro-2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-4-methylphenyl]-phenylmethanone?
The canonical SMILES for [5-chloro-2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-4-methylphenyl]-phenylmethanone is Cc1cc(OCC2COC(Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)c(C(=O)c2ccccc2)cc1Cl.
What is the InChIKey of [5-chloro-2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-4-methylphenyl]-phenylmethanone?
The InChIKey is SPSCWQOHBXKWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl3N2O4/c1-18-11-26(22(13-24(18)30)27(34)19-5-3-2-4-6-19)35-14-21-15-36-28(37-21,16-33-10-9-32-17-33)23-8-7-20(29)12-25(23)31/h2-13,17,21H,14-16H2,1H3.
What are the key properties of [5-chloro-2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-4-methylphenyl]-phenylmethanone?
[5-chloro-2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-4-methylphenyl]-phenylmethanone has a molecular weight of 557.86 g/mol, XLogP of 6.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-4-methylphenyl]-phenylmethanone is sourced from PubChem (CID 70588816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).