(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-methoxypropan-2-yl)-3-[(4-phenylphenyl)methyl]-2-propylimidazole-4-carboxylate

C29H32N2O6 — CID 73357600

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-methoxypropan-2-yl)-3-[(4-phenylphenyl)methyl]-2-propylimidazole-4-carboxylate
SMILESCCCc1nc(C(C)(C)OC)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H32N2O6/c1-6-10-24-30-26(29(3,4)34-5)25(27(32)35-18-23-19(2)36-28(33)37-23)31(24)17-20-13-15-22(16-14-20)21-11-8-7-9-12-21/h7-9,11-16H,6,10,17-18H2,1-5H3
InChIKeyVKGARPGTFLSAJP-UHFFFAOYSA-N
MW504.58 g/mol
LogP5.64
Rot. Bonds10

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-methoxypropan-2-yl)-3-[(4-phenylphenyl)methyl]-2-propylimidazole-4-carboxylate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-methoxypropan-2-yl)-3-[(4-phenylphenyl)methyl]-2-propylimidazole-4-carboxylate (PubChem CID 73357600) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-methoxypropan-2-yl)-3-[(4-phenylphenyl)methyl]-2-propylimidazole-4-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-methoxypropan-2-yl)-3-[(4-phenylphenyl)methyl]-2-propylimidazole-4-carboxylate
PubChem CID73357600
Molecular FormulaC29H32N2O6
Molecular Weight504.58 g/mol
Exact Mass504.23
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-methoxypropan-2-yl)-3-[(4-phenylphenyl)methyl]-2-propylimidazole-4-carboxylate
SMILESCCCc1nc(C(C)(C)OC)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H32N2O6/c1-6-10-24-30-26(29(3,4)34-5)25(27(32)35-18-23-19(2)36-28(33)37-23)31(24)17-20-13-15-22(16-14-20)21-11-8-7-9-12-21/h7-9,11-16H,6,10,17-18H2,1-5H3
InChIKeyVKGARPGTFLSAJP-UHFFFAOYSA-N
XLogP5.64
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(N'-hydrazinylcarbamimidoyl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate
CID 148712702
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-3-[[4-[2-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate
CID 135266069
[5-(chloromethyl)-2-oxo-1,3-dioxol-4-yl]methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-methoxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-prop-1-en-2-yl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 157288611
[5-(chloromethyl)-2-oxo-1,3-dioxol-4-yl]methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate;methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-methoxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-prop-1-en-2-yl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 158209016
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-(1,2-dihydro-1,2,3,5-tetrazin-6-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate
CID 132601875
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-3-[[4-[2-(2-nitrosotetrazol-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate
CID 175678781
deuteriomethane;deuteriooxymethane;ethane;5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-3-[[4-[2-(2-methyltetrazol-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 158198694
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 19036090
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[3-(dihydroxyamino)oxypropoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate
CID 70324707
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate
CID 70325003
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[5-(dihydroxyamino)oxypentoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate
CID 70325231
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate
CID 70324484

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-methoxypropan-2-yl)-3-[(4-phenylphenyl)methyl]-2-propylimidazole-4-carboxylate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-methoxypropan-2-yl)-3-[(4-phenylphenyl)methyl]-2-propylimidazole-4-carboxylate (CID 73357600) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-methoxypropan-2-yl)-3-[(4-phenylphenyl)methyl]-2-propylimidazole-4-carboxylate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-methoxypropan-2-yl)-3-[(4-phenylphenyl)methyl]-2-propylimidazole-4-carboxylate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-methoxypropan-2-yl)-3-[(4-phenylphenyl)methyl]-2-propylimidazole-4-carboxylate is CCCc1nc(C(C)(C)OC)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-methoxypropan-2-yl)-3-[(4-phenylphenyl)methyl]-2-propylimidazole-4-carboxylate?
The InChIKey is VKGARPGTFLSAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O6/c1-6-10-24-30-26(29(3,4)34-5)25(27(32)35-18-23-19(2)36-28(33)37-23)31(24)17-20-13-15-22(16-14-20)21-11-8-7-9-12-21/h7-9,11-16H,6,10,17-18H2,1-5H3.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-methoxypropan-2-yl)-3-[(4-phenylphenyl)methyl]-2-propylimidazole-4-carboxylate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-methoxypropan-2-yl)-3-[(4-phenylphenyl)methyl]-2-propylimidazole-4-carboxylate has a molecular weight of 504.58 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-methoxypropan-2-yl)-3-[(4-phenylphenyl)methyl]-2-propylimidazole-4-carboxylate is sourced from PubChem (CID 73357600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).