methyl 2-[4-[(3-butyl-5-phenyl-1,2,4-triazol-4-yl)methyl]-2-propylphenoxy]-2-phenylacetate

C31H35N3O3 — CID 19802764

IUPACmethyl 2-[4-[(3-butyl-5-phenyl-1,2,4-triazol-4-yl)methyl]-2-propylphenoxy]-2-phenylacetate
SMILESCCCCc1nnc(-c2ccccc2)n1Cc1ccc(OC(C(=O)OC)c2ccccc2)c(CCC)c1
InChIInChI=1S/C31H35N3O3/c1-4-6-18-28-32-33-30(25-16-11-8-12-17-25)34(28)22-23-19-20-27(26(21-23)13-5-2)37-29(31(35)36-3)24-14-9-7-10-15-24/h7-12,14-17,19-21,29H,4-6,13,18,22H2,1-3H3
InChIKeyVNVUPRMHWVWBRZ-UHFFFAOYSA-N
MW497.64 g/mol
LogP6.58
Rot. Bonds12

About methyl 2-[4-[(3-butyl-5-phenyl-1,2,4-triazol-4-yl)methyl]-2-propylphenoxy]-2-phenylacetate

methyl 2-[4-[(3-butyl-5-phenyl-1,2,4-triazol-4-yl)methyl]-2-propylphenoxy]-2-phenylacetate (PubChem CID 19802764) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is methyl 2-[4-[(3-butyl-5-phenyl-1,2,4-triazol-4-yl)methyl]-2-propylphenoxy]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[(3-butyl-5-phenyl-1,2,4-triazol-4-yl)methyl]-2-propylphenoxy]-2-phenylacetate
PubChem CID19802764
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Namemethyl 2-[4-[(3-butyl-5-phenyl-1,2,4-triazol-4-yl)methyl]-2-propylphenoxy]-2-phenylacetate
SMILESCCCCc1nnc(-c2ccccc2)n1Cc1ccc(OC(C(=O)OC)c2ccccc2)c(CCC)c1
InChIInChI=1S/C31H35N3O3/c1-4-6-18-28-32-33-30(25-16-11-8-12-17-25)34(28)22-23-19-20-27(26(21-23)13-5-2)37-29(31(35)36-3)24-14-9-7-10-15-24/h7-12,14-17,19-21,29H,4-6,13,18,22H2,1-3H3
InChIKeyVNVUPRMHWVWBRZ-UHFFFAOYSA-N
XLogP6.58
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[(3-butyl-5-phenyl-1,2,4-triazol-4-yl)methyl]-2-propylphenoxy]-2-phenylacetate with MolForge

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Related Compounds

2-[4-[(2-butyl-4-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]-2-chlorophenoxy]-2-phenylacetic acid
CID 19781796
methyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate
CID 15291262
2-[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-propylphenoxy]-2-(2-chlorophenyl)acetic acid
CID 19781904
methyl 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate
CID 54146993
methyl (2S)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
CID 7345361
ethyl 2-[4-[[2-butyl-6-(propanoylamino)benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate
CID 22407466
methyl 2-[5-(2-amino-3-hydroxypropyl)-2-methoxyphenoxy]-2-phenylacetate
CID 170893073
2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetamide
CID 19802748
methyl 2-[2-acetyl-4-(bromomethyl)phenoxy]-2-phenylacetate
CID 19385678
methyl 2-[4-[[2-butyl-3-[(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetate
CID 22407549
2-[4-[[3-butyl-1-(2-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetic acid
CID 19781778
ethyl 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanoate
CID 3168130

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3-butyl-5-phenyl-1,2,4-triazol-4-yl)methyl]-2-propylphenoxy]-2-phenylacetate?
The IUPAC name of methyl 2-[4-[(3-butyl-5-phenyl-1,2,4-triazol-4-yl)methyl]-2-propylphenoxy]-2-phenylacetate (CID 19802764) is methyl 2-[4-[(3-butyl-5-phenyl-1,2,4-triazol-4-yl)methyl]-2-propylphenoxy]-2-phenylacetate.
What is the SMILES notation for methyl 2-[4-[(3-butyl-5-phenyl-1,2,4-triazol-4-yl)methyl]-2-propylphenoxy]-2-phenylacetate?
The canonical SMILES for methyl 2-[4-[(3-butyl-5-phenyl-1,2,4-triazol-4-yl)methyl]-2-propylphenoxy]-2-phenylacetate is CCCCc1nnc(-c2ccccc2)n1Cc1ccc(OC(C(=O)OC)c2ccccc2)c(CCC)c1.
What is the InChIKey of methyl 2-[4-[(3-butyl-5-phenyl-1,2,4-triazol-4-yl)methyl]-2-propylphenoxy]-2-phenylacetate?
The InChIKey is VNVUPRMHWVWBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-4-6-18-28-32-33-30(25-16-11-8-12-17-25)34(28)22-23-19-20-27(26(21-23)13-5-2)37-29(31(35)36-3)24-14-9-7-10-15-24/h7-12,14-17,19-21,29H,4-6,13,18,22H2,1-3H3.
What are the key properties of methyl 2-[4-[(3-butyl-5-phenyl-1,2,4-triazol-4-yl)methyl]-2-propylphenoxy]-2-phenylacetate?
methyl 2-[4-[(3-butyl-5-phenyl-1,2,4-triazol-4-yl)methyl]-2-propylphenoxy]-2-phenylacetate has a molecular weight of 497.64 g/mol, XLogP of 6.58, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3-butyl-5-phenyl-1,2,4-triazol-4-yl)methyl]-2-propylphenoxy]-2-phenylacetate is sourced from PubChem (CID 19802764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).