[3-[ethoxy(methyl)carbamoyl]oxy-4-imidazol-1-yl-2,2-dimethyl-4-(4-phenylphenoxy)butyl] acetate

C27H33N3O6 — CID 54260124

IUPAC[3-[ethoxy(methyl)carbamoyl]oxy-4-imidazol-1-yl-2,2-dimethyl-4-(4-phenylphenoxy)butyl] acetate
SMILESCCON(C)C(=O)OC(C(Oc1ccc(-c2ccccc2)cc1)n1ccnc1)C(C)(C)COC(C)=O
InChIInChI=1S/C27H33N3O6/c1-6-34-29(5)26(32)36-24(27(3,4)18-33-20(2)31)25(30-17-16-28-19-30)35-23-14-12-22(13-15-23)21-10-8-7-9-11-21/h7-17,19,24-25H,6,18H2,1-5H3
InChIKeyRCXJILPBDIMOFL-UHFFFAOYSA-N
MW495.58 g/mol
LogP5.11
Rot. Bonds11

About [3-[ethoxy(methyl)carbamoyl]oxy-4-imidazol-1-yl-2,2-dimethyl-4-(4-phenylphenoxy)butyl] acetate

[3-[ethoxy(methyl)carbamoyl]oxy-4-imidazol-1-yl-2,2-dimethyl-4-(4-phenylphenoxy)butyl] acetate (PubChem CID 54260124) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is [3-[ethoxy(methyl)carbamoyl]oxy-4-imidazol-1-yl-2,2-dimethyl-4-(4-phenylphenoxy)butyl] acetate.

Molecular Properties

Compound Name[3-[ethoxy(methyl)carbamoyl]oxy-4-imidazol-1-yl-2,2-dimethyl-4-(4-phenylphenoxy)butyl] acetate
PubChem CID54260124
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC Name[3-[ethoxy(methyl)carbamoyl]oxy-4-imidazol-1-yl-2,2-dimethyl-4-(4-phenylphenoxy)butyl] acetate
SMILESCCON(C)C(=O)OC(C(Oc1ccc(-c2ccccc2)cc1)n1ccnc1)C(C)(C)COC(C)=O
InChIInChI=1S/C27H33N3O6/c1-6-34-29(5)26(32)36-24(27(3,4)18-33-20(2)31)25(30-17-16-28-19-30)35-23-14-12-22(13-15-23)21-10-8-7-9-11-21/h7-17,19,24-25H,6,18H2,1-5H3
InChIKeyRCXJILPBDIMOFL-UHFFFAOYSA-N
XLogP5.11
TPSA92.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-imidazol-1-yl-3,3-dimethyl-1-(4-methylsulfanylphenoxy)butan-2-yl] acetate
CID 21320017
4-bromo-4-hydroxy-2-[imidazol-1-yl-(4-phenylphenoxy)methyl]-N,3,3-trimethylbutanamide
CID 70600206
[1-imidazol-1-yl-3,3-dimethyl-1-(4-nitrophenoxy)butan-2-yl] acetate
CID 21320024
ethyl acetate;1-methyl-4-phenylbenzene
CID 54016895
[4-carbamoyloxy-3-(methoxymethyl)-2,2-dimethyl-4-(4-phenylphenoxy)-4-(1,2,4-triazol-1-yl)butyl] acetate
CID 70609479
1-(ethoxymethoxy)-4-phenylbenzene
CID 146557132
ethyl 2-(4-phenylphenoxy)propanoate
CID 10956576
2-(4-phenylphenoxy)ethyl acetate
CID 101023594
ethyl 4-[4-[imidazol-1-yl(phenyl)methyl]phenoxy]butanoate
CID 139612850
2,2-dimethyl-3-(4-phenylphenoxy)propanehydrazide
CID 79629052
3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl acetate
CID 20605378
3-(4-ethoxyphenoxy)-1-imidazol-1-ylpropan-1-one
CID 94273200

Frequently Asked Questions

What is the IUPAC name of [3-[ethoxy(methyl)carbamoyl]oxy-4-imidazol-1-yl-2,2-dimethyl-4-(4-phenylphenoxy)butyl] acetate?
The IUPAC name of [3-[ethoxy(methyl)carbamoyl]oxy-4-imidazol-1-yl-2,2-dimethyl-4-(4-phenylphenoxy)butyl] acetate (CID 54260124) is [3-[ethoxy(methyl)carbamoyl]oxy-4-imidazol-1-yl-2,2-dimethyl-4-(4-phenylphenoxy)butyl] acetate.
What is the SMILES notation for [3-[ethoxy(methyl)carbamoyl]oxy-4-imidazol-1-yl-2,2-dimethyl-4-(4-phenylphenoxy)butyl] acetate?
The canonical SMILES for [3-[ethoxy(methyl)carbamoyl]oxy-4-imidazol-1-yl-2,2-dimethyl-4-(4-phenylphenoxy)butyl] acetate is CCON(C)C(=O)OC(C(Oc1ccc(-c2ccccc2)cc1)n1ccnc1)C(C)(C)COC(C)=O.
What is the InChIKey of [3-[ethoxy(methyl)carbamoyl]oxy-4-imidazol-1-yl-2,2-dimethyl-4-(4-phenylphenoxy)butyl] acetate?
The InChIKey is RCXJILPBDIMOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-6-34-29(5)26(32)36-24(27(3,4)18-33-20(2)31)25(30-17-16-28-19-30)35-23-14-12-22(13-15-23)21-10-8-7-9-11-21/h7-17,19,24-25H,6,18H2,1-5H3.
What are the key properties of [3-[ethoxy(methyl)carbamoyl]oxy-4-imidazol-1-yl-2,2-dimethyl-4-(4-phenylphenoxy)butyl] acetate?
[3-[ethoxy(methyl)carbamoyl]oxy-4-imidazol-1-yl-2,2-dimethyl-4-(4-phenylphenoxy)butyl] acetate has a molecular weight of 495.58 g/mol, XLogP of 5.11, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[ethoxy(methyl)carbamoyl]oxy-4-imidazol-1-yl-2,2-dimethyl-4-(4-phenylphenoxy)butyl] acetate is sourced from PubChem (CID 54260124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).