ethyl 2-[3-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]acetate

C29H28N2O5 — CID 67350277

IUPACethyl 2-[3-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(-c2ccc(-c3onc(C)c3NC(=O)OC(C)c3ccccc3)cc2)c1
InChIInChI=1S/C29H28N2O5/c1-4-34-26(32)18-21-9-8-12-25(17-21)23-13-15-24(16-14-23)28-27(19(2)31-36-28)30-29(33)35-20(3)22-10-6-5-7-11-22/h5-17,20H,4,18H2,1-3H3,(H,30,33)
InChIKeyHAVRRGBWUHZEOU-UHFFFAOYSA-N
MW484.55 g/mol
LogP6.73
Rot. Bonds8

About ethyl 2-[3-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]acetate

ethyl 2-[3-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]acetate (PubChem CID 67350277) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is ethyl 2-[3-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]acetate
PubChem CID67350277
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Nameethyl 2-[3-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(-c2ccc(-c3onc(C)c3NC(=O)OC(C)c3ccccc3)cc2)c1
InChIInChI=1S/C29H28N2O5/c1-4-34-26(32)18-21-9-8-12-25(17-21)23-13-15-24(16-14-23)28-27(19(2)31-36-28)30-29(33)35-20(3)22-10-6-5-7-11-22/h5-17,20H,4,18H2,1-3H3,(H,30,33)
InChIKeyHAVRRGBWUHZEOU-UHFFFAOYSA-N
XLogP6.73
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46238997
2-aminoethyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 70651118
ethyl 2-[3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 58539682
1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 90769298
1-phenylethyl N-[5-(4-aminophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123814852
1-phenylethyl N-[3-methyl-5-(3-methylphenyl)-1,2-oxazol-4-yl]carbamate
CID 22279648
4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid
CID 67352405
4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid
CID 90427679
ethyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylate
CID 66660334
1-phenylethyl N-[5-[4-(2,3-dihydro-1H-inden-5-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 159784936
1-phenylethyl N-[3-methyl-5-(3-nitrophenyl)-1,2-oxazol-4-yl]carbamate
CID 22279533
2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methoxy]-3-phenylpropanoic acid
CID 86290787

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]acetate (CID 67350277) is ethyl 2-[3-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]acetate is CCOC(=O)Cc1cccc(-c2ccc(-c3onc(C)c3NC(=O)OC(C)c3ccccc3)cc2)c1.
What is the InChIKey of ethyl 2-[3-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
The InChIKey is HAVRRGBWUHZEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-4-34-26(32)18-21-9-8-12-25(17-21)23-13-15-24(16-14-23)28-27(19(2)31-36-28)30-29(33)35-20(3)22-10-6-5-7-11-22/h5-17,20H,4,18H2,1-3H3,(H,30,33).
What are the key properties of ethyl 2-[3-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
ethyl 2-[3-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]acetate has a molecular weight of 484.55 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]acetate is sourced from PubChem (CID 67350277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).