ethyl 2-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetate

C27H26N4O4 — CID 118060316

IUPACethyl 2-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2ccc(-n3nncc3NC(=O)O[C@H](C)c3ccccc3)cc2)cc1
InChIInChI=1S/C27H26N4O4/c1-3-34-26(32)17-20-9-11-22(12-10-20)23-13-15-24(16-14-23)31-25(18-28-30-31)29-27(33)35-19(2)21-7-5-4-6-8-21/h4-16,18-19H,3,17H2,1-2H3,(H,29,33)/t19-/m1/s1
InChIKeyWEBBBPVWEBBFSY-LJQANCHMSA-N
MW470.53 g/mol
LogP5.35
Rot. Bonds8

About ethyl 2-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetate

ethyl 2-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetate (PubChem CID 118060316) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is ethyl 2-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetate
PubChem CID118060316
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Nameethyl 2-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2ccc(-n3nncc3NC(=O)O[C@H](C)c3ccccc3)cc2)cc1
InChIInChI=1S/C27H26N4O4/c1-3-34-26(32)17-20-9-11-22(12-10-20)23-13-15-24(16-14-23)31-25(18-28-30-31)29-27(33)35-19(2)21-7-5-4-6-8-21/h4-16,18-19H,3,17H2,1-2H3,(H,29,33)/t19-/m1/s1
InChIKeyWEBBBPVWEBBFSY-LJQANCHMSA-N
XLogP5.35
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetate with MolForge

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Related Compounds

[1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropyl] formate
CID 89448806
2-[4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]acetic acid
CID 71266530
ethyl 2-[3-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 67350277
2-[4-[4-[2-oxo-4-(1-phenylethoxycarbonylamino)-1,3-thiazol-3-yl]phenyl]phenyl]acetic acid
CID 71266188
2-aminoethyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 70651118
2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid
CID 70819507
2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]imidazol-4-yl]phenyl]phenyl]acetic acid
CID 71610895
[(1R)-1-phenylethyl] N-[3-(4-bromophenyl)imidazol-4-yl]carbamate
CID 71267077
[(1S)-1-phenylethyl] 2-phenylacetate
CID 70824875
methyl 2-methyl-2-[4-[4-[4-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]propanoate
CID 118060392
ethyl 2-phenylacetate
CID 7590
1-[4-[4-[5-(1-phenylethoxycarbonylamino)tetrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71265955

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetate (CID 118060316) is ethyl 2-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetate is CCOC(=O)Cc1ccc(-c2ccc(-n3nncc3NC(=O)O[C@H](C)c3ccccc3)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetate?
The InChIKey is WEBBBPVWEBBFSY-LJQANCHMSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-3-34-26(32)17-20-9-11-22(12-10-20)23-13-15-24(16-14-23)31-25(18-28-30-31)29-27(33)35-19(2)21-7-5-4-6-8-21/h4-16,18-19H,3,17H2,1-2H3,(H,29,33)/t19-/m1/s1.
What are the key properties of ethyl 2-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetate?
ethyl 2-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetate has a molecular weight of 470.53 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetate is sourced from PubChem (CID 118060316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).