2-methyl-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]benzoate

C21H24NO5- — CID 21191127

IUPAC2-methyl-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]benzoate
SMILESCc1c(C(=O)[O-])cccc1-c1cccc(OCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H25NO5/c1-14-17(9-6-10-18(14)19(23)24)15-7-5-8-16(13-15)26-12-11-22-20(25)27-21(2,3)4/h5-10,13H,11-12H2,1-4H3,(H,22,25)(H,23,24)/p-1
InChIKeyMGACIOVETYRRKQ-UHFFFAOYSA-M
MW370.43 g/mol
LogP2.93
Rot. Bonds6

About 2-methyl-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]benzoate

2-methyl-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]benzoate (PubChem CID 21191127) has the molecular formula C21H24NO5- and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-methyl-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]benzoate.

Molecular Properties

Compound Name2-methyl-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]benzoate
PubChem CID21191127
Molecular FormulaC21H24NO5-
Molecular Weight370.43 g/mol
Exact Mass370.17
IUPAC Name2-methyl-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]benzoate
SMILESCc1c(C(=O)[O-])cccc1-c1cccc(OCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H25NO5/c1-14-17(9-6-10-18(14)19(23)24)15-7-5-8-16(13-15)26-12-11-22-20(25)27-21(2,3)4/h5-10,13H,11-12H2,1-4H3,(H,22,25)(H,23,24)/p-1
InChIKeyMGACIOVETYRRKQ-UHFFFAOYSA-M
XLogP2.93
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474
tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]acetic acid
CID 164513589
tert-butyl N-[3-[3-(4-formyl-3-nitrophenyl)phenoxy]propyl]carbamate
CID 166453871
tert-butyl N-[2-[3-(2-amino-6-chloroquinazolin-4-yl)phenoxy]ethyl]carbamate
CID 67198645
tert-butyl N-[3-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]propyl]carbamate
CID 58082958
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
2-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
CID 53228867
tert-butyl N-[2-[[N-[2-(3-acetamidophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884423
tert-butyl N-[[3-(2-hydroxyethoxy)phenyl]methyl]carbamate
CID 167192366

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]benzoate?
The IUPAC name of 2-methyl-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]benzoate (CID 21191127) is 2-methyl-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]benzoate.
What is the SMILES notation for 2-methyl-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]benzoate?
The canonical SMILES for 2-methyl-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]benzoate is Cc1c(C(=O)[O-])cccc1-c1cccc(OCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of 2-methyl-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]benzoate?
The InChIKey is MGACIOVETYRRKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25NO5/c1-14-17(9-6-10-18(14)19(23)24)15-7-5-8-16(13-15)26-12-11-22-20(25)27-21(2,3)4/h5-10,13H,11-12H2,1-4H3,(H,22,25)(H,23,24)/p-1.
What are the key properties of 2-methyl-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]benzoate?
2-methyl-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]benzoate has a molecular weight of 370.43 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]benzoate is sourced from PubChem (CID 21191127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).