[4-carbamoyloxy-3-(methoxymethyl)-2,2-dimethyl-4-(4-phenylphenoxy)-4-(1,2,4-triazol-1-yl)butyl] acetate

C25H30N4O6 — CID 70609479

IUPAC[4-carbamoyloxy-3-(methoxymethyl)-2,2-dimethyl-4-(4-phenylphenoxy)-4-(1,2,4-triazol-1-yl)butyl] acetate
SMILESCOCC(C(C)(C)COC(C)=O)C(OC(N)=O)(Oc1ccc(-c2ccccc2)cc1)n1cncn1
InChIInChI=1S/C25H30N4O6/c1-18(30)33-15-24(2,3)22(14-32-4)25(35-23(26)31,29-17-27-16-28-29)34-21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-13,16-17,22H,14-15H2,1-4H3,(H2,26,31)
InChIKeyRPNDNCXBUBHSTI-UHFFFAOYSA-N
MW482.54 g/mol
LogP3.58
Rot. Bonds11

About [4-carbamoyloxy-3-(methoxymethyl)-2,2-dimethyl-4-(4-phenylphenoxy)-4-(1,2,4-triazol-1-yl)butyl] acetate

[4-carbamoyloxy-3-(methoxymethyl)-2,2-dimethyl-4-(4-phenylphenoxy)-4-(1,2,4-triazol-1-yl)butyl] acetate (PubChem CID 70609479) has the molecular formula C25H30N4O6 and a molecular weight of 482.54 g/mol. Its IUPAC name is [4-carbamoyloxy-3-(methoxymethyl)-2,2-dimethyl-4-(4-phenylphenoxy)-4-(1,2,4-triazol-1-yl)butyl] acetate.

Molecular Properties

Compound Name[4-carbamoyloxy-3-(methoxymethyl)-2,2-dimethyl-4-(4-phenylphenoxy)-4-(1,2,4-triazol-1-yl)butyl] acetate
PubChem CID70609479
Molecular FormulaC25H30N4O6
Molecular Weight482.54 g/mol
Exact Mass482.22
IUPAC Name[4-carbamoyloxy-3-(methoxymethyl)-2,2-dimethyl-4-(4-phenylphenoxy)-4-(1,2,4-triazol-1-yl)butyl] acetate
SMILESCOCC(C(C)(C)COC(C)=O)C(OC(N)=O)(Oc1ccc(-c2ccccc2)cc1)n1cncn1
InChIInChI=1S/C25H30N4O6/c1-18(30)33-15-24(2,3)22(14-32-4)25(35-23(26)31,29-17-27-16-28-29)34-21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-13,16-17,22H,14-15H2,1-4H3,(H2,26,31)
InChIKeyRPNDNCXBUBHSTI-UHFFFAOYSA-N
XLogP3.58
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-phenoxy-3-(1,2,4-triazol-1-yl)butan-2-one
CID 163491531
2-(4-phenylphenoxy)ethyl acetate
CID 101023594
3-methyl-3-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 70475201
[3-[ethoxy(methyl)carbamoyl]oxy-4-imidazol-1-yl-2,2-dimethyl-4-(4-phenylphenoxy)butyl] acetate
CID 54260124
[5-acetyloxy-4,8-bis(4-chlorophenoxy)-3,7,8-trihydroxy-4-imidazol-1-yl-2,2,6,6-tetramethyl-8-(1,2,4-triazol-1-yl)octyl] acetate
CID 57055198
2,2-dimethyl-3-(4-phenylphenoxy)propanehydrazide
CID 79629052
[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] 2-phenylacetate
CID 56980573
2-chloro-2-phenoxy-2-(1,2,4-triazol-1-yl)acetic acid
CID 150740809
tert-butyl carbamate;1-methyl-4-phenylbenzene
CID 174572065
1-(2-methoxyethoxy)-4-phenylbenzene
CID 20582782
[2-hydroxy-3-(4-phenylphenoxy)propyl] carbamate
CID 165353807
2-(4-phenylphenyl)propyl carbamate
CID 66715133

Frequently Asked Questions

What is the IUPAC name of [4-carbamoyloxy-3-(methoxymethyl)-2,2-dimethyl-4-(4-phenylphenoxy)-4-(1,2,4-triazol-1-yl)butyl] acetate?
The IUPAC name of [4-carbamoyloxy-3-(methoxymethyl)-2,2-dimethyl-4-(4-phenylphenoxy)-4-(1,2,4-triazol-1-yl)butyl] acetate (CID 70609479) is [4-carbamoyloxy-3-(methoxymethyl)-2,2-dimethyl-4-(4-phenylphenoxy)-4-(1,2,4-triazol-1-yl)butyl] acetate.
What is the SMILES notation for [4-carbamoyloxy-3-(methoxymethyl)-2,2-dimethyl-4-(4-phenylphenoxy)-4-(1,2,4-triazol-1-yl)butyl] acetate?
The canonical SMILES for [4-carbamoyloxy-3-(methoxymethyl)-2,2-dimethyl-4-(4-phenylphenoxy)-4-(1,2,4-triazol-1-yl)butyl] acetate is COCC(C(C)(C)COC(C)=O)C(OC(N)=O)(Oc1ccc(-c2ccccc2)cc1)n1cncn1.
What is the InChIKey of [4-carbamoyloxy-3-(methoxymethyl)-2,2-dimethyl-4-(4-phenylphenoxy)-4-(1,2,4-triazol-1-yl)butyl] acetate?
The InChIKey is RPNDNCXBUBHSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O6/c1-18(30)33-15-24(2,3)22(14-32-4)25(35-23(26)31,29-17-27-16-28-29)34-21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-13,16-17,22H,14-15H2,1-4H3,(H2,26,31).
What are the key properties of [4-carbamoyloxy-3-(methoxymethyl)-2,2-dimethyl-4-(4-phenylphenoxy)-4-(1,2,4-triazol-1-yl)butyl] acetate?
[4-carbamoyloxy-3-(methoxymethyl)-2,2-dimethyl-4-(4-phenylphenoxy)-4-(1,2,4-triazol-1-yl)butyl] acetate has a molecular weight of 482.54 g/mol, XLogP of 3.58, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-carbamoyloxy-3-(methoxymethyl)-2,2-dimethyl-4-(4-phenylphenoxy)-4-(1,2,4-triazol-1-yl)butyl] acetate is sourced from PubChem (CID 70609479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).