1-[[4-[[4-(4-chlorophenyl)phenoxy]methyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole

C29H29ClN2O4 — CID 20507834

IUPAC1-[[4-[[4-(4-chlorophenyl)phenoxy]methyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCOc1ccc(CCC2(Cn3ccnc3)OCC(COc3ccc(-c4ccc(Cl)cc4)cc3)O2)cc1
InChIInChI=1S/C29H29ClN2O4/c1-33-26-10-2-22(3-11-26)14-15-29(20-32-17-16-31-21-32)35-19-28(36-29)18-34-27-12-6-24(7-13-27)23-4-8-25(30)9-5-23/h2-13,16-17,21,28H,14-15,18-20H2,1H3
InChIKeyFLCGREMKLDABMR-UHFFFAOYSA-N
MW505.01 g/mol
LogP6.04
Rot. Bonds10

About 1-[[4-[[4-(4-chlorophenyl)phenoxy]methyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole

1-[[4-[[4-(4-chlorophenyl)phenoxy]methyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 20507834) has the molecular formula C29H29ClN2O4 and a molecular weight of 505.01 g/mol. Its IUPAC name is 1-[[4-[[4-(4-chlorophenyl)phenoxy]methyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[4-[[4-(4-chlorophenyl)phenoxy]methyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID20507834
Molecular FormulaC29H29ClN2O4
Molecular Weight505.01 g/mol
Exact Mass504.18
IUPAC Name1-[[4-[[4-(4-chlorophenyl)phenoxy]methyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCOc1ccc(CCC2(Cn3ccnc3)OCC(COc3ccc(-c4ccc(Cl)cc4)cc3)O2)cc1
InChIInChI=1S/C29H29ClN2O4/c1-33-26-10-2-22(3-11-26)14-15-29(20-32-17-16-31-21-32)35-19-28(36-29)18-34-27-12-6-24(7-13-27)23-4-8-25(30)9-5-23/h2-13,16-17,21,28H,14-15,18-20H2,1H3
InChIKeyFLCGREMKLDABMR-UHFFFAOYSA-N
XLogP6.04
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.01
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 67157895
4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-N-methylaniline
CID 19813133
1-[[2-[2-(4-chlorophenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508238
1-[[2-[2-(4-tert-butylphenyl)ethyl]-4-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508053
1-[[4-[(4-chlorophenyl)methoxymethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507999
4-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenol;hydrochloride
CID 25143214
1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 66679073
4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile;hydrochloride
CID 66678455
1-[[4-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507854
1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507938
1-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine
CID 19813191
4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]-3,5-dimethylaniline
CID 54082862

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-(4-chlorophenyl)phenoxy]methyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[4-[[4-(4-chlorophenyl)phenoxy]methyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole (CID 20507834) is 1-[[4-[[4-(4-chlorophenyl)phenoxy]methyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[4-[[4-(4-chlorophenyl)phenoxy]methyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[4-[[4-(4-chlorophenyl)phenoxy]methyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole is COc1ccc(CCC2(Cn3ccnc3)OCC(COc3ccc(-c4ccc(Cl)cc4)cc3)O2)cc1.
What is the InChIKey of 1-[[4-[[4-(4-chlorophenyl)phenoxy]methyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is FLCGREMKLDABMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O4/c1-33-26-10-2-22(3-11-26)14-15-29(20-32-17-16-31-21-32)35-19-28(36-29)18-34-27-12-6-24(7-13-27)23-4-8-25(30)9-5-23/h2-13,16-17,21,28H,14-15,18-20H2,1H3.
What are the key properties of 1-[[4-[[4-(4-chlorophenyl)phenoxy]methyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[4-[[4-(4-chlorophenyl)phenoxy]methyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 505.01 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[4-(4-chlorophenyl)phenoxy]methyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 20507834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).