[4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-phenylmethanone

C28H26N2O5 — CID 54492013

IUPAC[4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-phenylmethanone
SMILESCOc1ccc([C@@]2(Cn3ccnc3)OC[C@@H](COc3ccc(C(=O)c4ccccc4)cc3)O2)cc1
InChIInChI=1S/C28H26N2O5/c1-32-24-13-9-23(10-14-24)28(19-30-16-15-29-20-30)34-18-26(35-28)17-33-25-11-7-22(8-12-25)27(31)21-5-3-2-4-6-21/h2-16,20,26H,17-19H2,1H3/t26-,28+/m1/s1
InChIKeyXWJTWRDHHSTNQZ-IAPPQJPRSA-N
MW470.53 g/mol
LogP4.47
Rot. Bonds9

About [4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-phenylmethanone

[4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-phenylmethanone (PubChem CID 54492013) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is [4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-phenylmethanone
PubChem CID54492013
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name[4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-phenylmethanone
SMILESCOc1ccc([C@@]2(Cn3ccnc3)OC[C@@H](COc3ccc(C(=O)c4ccccc4)cc3)O2)cc1
InChIInChI=1S/C28H26N2O5/c1-32-24-13-9-23(10-14-24)28(19-30-16-15-29-20-30)34-18-26(35-28)17-33-25-11-7-22(8-12-25)27(31)21-5-3-2-4-6-21/h2-16,20,26H,17-19H2,1H3/t26-,28+/m1/s1
InChIKeyXWJTWRDHHSTNQZ-IAPPQJPRSA-N
XLogP4.47
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[[2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]ethanone
CID 21318640
4-fluoro-N-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]benzamide
CID 20519360
4-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,2,4-triazole
CID 23460951
[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methanol
CID 13480565
1-amino-3-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]thiourea
CID 23461035
[(2R,4S)-2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 13263560
1-[[(2S,4R)-2-(2-chloro-4-methoxyphenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 54079230
[5-chloro-2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-4-methylphenyl]-phenylmethanone
CID 70588816
1-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]phenyl]tetrazole
CID 23335435
1-[[(2S,4S)-2-(4-chlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 154680857
1-[[2-[4-(3,4-dichlorophenoxy)phenyl]-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 54377201
[(2S,4S)-2-(4-cyanophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 88794252

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-phenylmethanone?
The IUPAC name of [4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-phenylmethanone (CID 54492013) is [4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-phenylmethanone?
The canonical SMILES for [4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-phenylmethanone is COc1ccc([C@@]2(Cn3ccnc3)OC[C@@H](COc3ccc(C(=O)c4ccccc4)cc3)O2)cc1.
What is the InChIKey of [4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-phenylmethanone?
The InChIKey is XWJTWRDHHSTNQZ-IAPPQJPRSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-32-24-13-9-23(10-14-24)28(19-30-16-15-29-20-30)34-18-26(35-28)17-33-25-11-7-22(8-12-25)27(31)21-5-3-2-4-6-21/h2-16,20,26H,17-19H2,1H3/t26-,28+/m1/s1.
What are the key properties of [4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-phenylmethanone?
[4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-phenylmethanone has a molecular weight of 470.53 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-phenylmethanone is sourced from PubChem (CID 54492013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).