1-[[(2S,4R)-2-(2-chloro-4-methoxyphenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole

C27H25ClN2O4 — CID 54079230

IUPAC1-[[(2S,4R)-2-(2-chloro-4-methoxyphenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCOc1ccc([C@]2(Cn3ccnc3)OC[C@@H](COc3ccc(-c4ccccc4)cc3)O2)c(Cl)c1
InChIInChI=1S/C27H25ClN2O4/c1-31-23-11-12-25(26(28)15-23)27(18-30-14-13-29-19-30)33-17-24(34-27)16-32-22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-15,19,24H,16-18H2,1H3/t24-,27-/m1/s1
InChIKeyMLWVQAYZZFXWGO-SHQCIBLASA-N
MW476.96 g/mol
LogP5.56
Rot. Bonds8

About 1-[[(2S,4R)-2-(2-chloro-4-methoxyphenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole

1-[[(2S,4R)-2-(2-chloro-4-methoxyphenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 54079230) has the molecular formula C27H25ClN2O4 and a molecular weight of 476.96 g/mol. Its IUPAC name is 1-[[(2S,4R)-2-(2-chloro-4-methoxyphenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[(2S,4R)-2-(2-chloro-4-methoxyphenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID54079230
Molecular FormulaC27H25ClN2O4
Molecular Weight476.96 g/mol
Exact Mass476.15
IUPAC Name1-[[(2S,4R)-2-(2-chloro-4-methoxyphenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCOc1ccc([C@]2(Cn3ccnc3)OC[C@@H](COc3ccc(-c4ccccc4)cc3)O2)c(Cl)c1
InChIInChI=1S/C27H25ClN2O4/c1-31-23-11-12-25(26(28)15-23)27(18-30-14-13-29-19-30)33-17-24(34-27)16-32-22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-15,19,24H,16-18H2,1H3/t24-,27-/m1/s1
InChIKeyMLWVQAYZZFXWGO-SHQCIBLASA-N
XLogP5.56
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.96
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[(2S,4R)-2-(2-chloro-4-fluorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
CID 70589282
1-[[2-(2,4-dichlorophenyl)-4-[[4-(1H-pyrazol-5-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 12833827
1-[[4-[(3,5-dichlorophenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 70590204
1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]pyrazole
CID 54282452
1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole;dihydrochloride
CID 70575721
1-butyl-4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole
CID 54483068
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
1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylethanamine
CID 70525383
4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-ethylsulfanylpyrimidine
CID 12833798
4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-ethylsulfanylpyrimidine
CID 57299078
1-[[(2R,4R)-2-(5-chlorothiophen-2-yl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
CID 70592067
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

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4R)-2-(2-chloro-4-methoxyphenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[(2S,4R)-2-(2-chloro-4-methoxyphenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole (CID 54079230) is 1-[[(2S,4R)-2-(2-chloro-4-methoxyphenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[(2S,4R)-2-(2-chloro-4-methoxyphenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[(2S,4R)-2-(2-chloro-4-methoxyphenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole is COc1ccc([C@]2(Cn3ccnc3)OC[C@@H](COc3ccc(-c4ccccc4)cc3)O2)c(Cl)c1.
What is the InChIKey of 1-[[(2S,4R)-2-(2-chloro-4-methoxyphenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is MLWVQAYZZFXWGO-SHQCIBLASA-N. The full InChI is InChI=1S/C27H25ClN2O4/c1-31-23-11-12-25(26(28)15-23)27(18-30-14-13-29-19-30)33-17-24(34-27)16-32-22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-15,19,24H,16-18H2,1H3/t24-,27-/m1/s1.
What are the key properties of 1-[[(2S,4R)-2-(2-chloro-4-methoxyphenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[(2S,4R)-2-(2-chloro-4-methoxyphenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 476.96 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4R)-2-(2-chloro-4-methoxyphenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 54079230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).