ethane;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]acetate

C24H33NO5 — CID 156725209

IUPACethane;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]acetate
SMILESCC.CCOC(=O)Cc1cccc(NC(=O)OC(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C22H27NO5.C2H6/c1-5-26-19(24)14-17-12-9-13-18(23-21(25)28-22(2,3)4)20(17)27-15-16-10-7-6-8-11-16;1-2/h6-13H,5,14-15H2,1-4H3,(H,23,25);1-2H3
InChIKeyRGXAGFZIGORBEI-UHFFFAOYSA-N
MW415.53 g/mol
LogP5.74
Rot. Bonds7

About ethane;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]acetate

ethane;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]acetate (PubChem CID 156725209) has the molecular formula C24H33NO5 and a molecular weight of 415.53 g/mol. Its IUPAC name is ethane;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]acetate.

Molecular Properties

Compound Nameethane;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]acetate
PubChem CID156725209
Molecular FormulaC24H33NO5
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Nameethane;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]acetate
SMILESCC.CCOC(=O)Cc1cccc(NC(=O)OC(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C22H27NO5.C2H6/c1-5-26-19(24)14-17-12-9-13-18(23-21(25)28-22(2,3)4)20(17)27-15-16-10-7-6-8-11-16;1-2/h6-13H,5,14-15H2,1-4H3,(H,23,25);1-2H3
InChIKeyRGXAGFZIGORBEI-UHFFFAOYSA-N
XLogP5.74
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]acetate
CID 25113890
ethyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]oxyethoxy]acetate
CID 169273604
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate
CID 174765561
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]but-3-ynoate
CID 134943764
tert-butyl N-(3-fluoro-4-phenylmethoxynaphthalen-2-yl)carbamate
CID 171099839
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
tert-butyl N-(2-hydroxy-4-phenylmethoxyphenyl)carbamate
CID 58020516
tert-butyl N-[3-[2-(dimethylamino)-2-oxoethyl]-2-methoxyphenyl]carbamate
CID 167266134
benzyl 2-(ethoxycarbonylamino)-6-ethylbenzoate
CID 70462844
2,4-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybenzoic acid
CID 23130265
ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]benzo[e][1,2]benzoxazol-1-yl]acetate
CID 175625434
(2S)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)phenyl]propanoic acid
CID 154196971

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]acetate?
The IUPAC name of ethane;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]acetate (CID 156725209) is ethane;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]acetate.
What is the SMILES notation for ethane;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]acetate?
The canonical SMILES for ethane;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]acetate is CC.CCOC(=O)Cc1cccc(NC(=O)OC(C)(C)C)c1OCc1ccccc1.
What is the InChIKey of ethane;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]acetate?
The InChIKey is RGXAGFZIGORBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5.C2H6/c1-5-26-19(24)14-17-12-9-13-18(23-21(25)28-22(2,3)4)20(17)27-15-16-10-7-6-8-11-16;1-2/h6-13H,5,14-15H2,1-4H3,(H,23,25);1-2H3.
What are the key properties of ethane;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]acetate?
ethane;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]acetate has a molecular weight of 415.53 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]acetate is sourced from PubChem (CID 156725209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).