ethyl 3-[[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]benzoate

C26H27NO4 — CID 19170913

IUPACethyl 3-[[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)c1
InChIInChI=1S/C26H27NO4/c1-4-30-25(29)19-9-8-12-22(17-19)27-24(28)18-31-23-15-13-21(14-16-23)26(2,3)20-10-6-5-7-11-20/h5-17H,4,18H2,1-3H3,(H,27,28)
InChIKeyQXSQAVBSRBELGU-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.21
Rot. Bonds8

About ethyl 3-[[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]benzoate

ethyl 3-[[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]benzoate (PubChem CID 19170913) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is ethyl 3-[[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]benzoate
PubChem CID19170913
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Nameethyl 3-[[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)c1
InChIInChI=1S/C26H27NO4/c1-4-30-25(29)19-9-8-12-22(17-19)27-24(28)18-31-23-15-13-21(14-16-23)26(2,3)20-10-6-5-7-11-20/h5-17H,4,18H2,1-3H3,(H,27,28)
InChIKeyQXSQAVBSRBELGU-UHFFFAOYSA-N
XLogP5.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3,5-bis[(2-phenoxyacetyl)amino]benzoate
CID 15008323
ethyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 3274519
N-(3-acetylphenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093218
methyl 3-[[2-(4-benzoylphenoxy)acetyl]amino]benzoate
CID 2592757
ethyl 3-[[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]benzoate
CID 32621761
ethyl 3-[(4-ethoxybenzoyl)amino]benzoate
CID 836694
methyl 3-[[2-(3-tert-butylphenoxy)acetyl]amino]benzoate
CID 112977645
3-[(2-phenoxyacetyl)amino]benzamide
CID 910367
2-(4-tert-butylphenoxy)-N-phenylacetamide
CID 963342
ethyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 883989
4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]benzoic acid
CID 99989606
3-[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167940

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]benzoate (CID 19170913) is ethyl 3-[[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)c1.
What is the InChIKey of ethyl 3-[[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]benzoate?
The InChIKey is QXSQAVBSRBELGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-4-30-25(29)19-9-8-12-22(17-19)27-24(28)18-31-23-15-13-21(14-16-23)26(2,3)20-10-6-5-7-11-20/h5-17H,4,18H2,1-3H3,(H,27,28).
What are the key properties of ethyl 3-[[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]benzoate?
ethyl 3-[[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]benzoate has a molecular weight of 417.51 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 19170913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).