[3-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl propanoate

C21H25NO5 — CID 174783944

IUPAC[3-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl propanoate
SMILESCCC(=O)OCc1cccc(-c2cccc(O)c2)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H25NO5/c1-5-18(24)26-13-15-9-7-11-17(14-8-6-10-16(23)12-14)19(15)22-20(25)27-21(2,3)4/h6-12,23H,5,13H2,1-4H3,(H,22,25)
InChIKeyKAJBRERWOLTDKL-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.86
Rot. Bonds5

About [3-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl propanoate

[3-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl propanoate (PubChem CID 174783944) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [3-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl propanoate.

Molecular Properties

Compound Name[3-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl propanoate
PubChem CID174783944
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[3-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl propanoate
SMILESCCC(=O)OCc1cccc(-c2cccc(O)c2)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H25NO5/c1-5-18(24)26-13-15-9-7-11-17(14-8-6-10-16(23)12-14)19(15)22-20(25)27-21(2,3)4/h6-12,23H,5,13H2,1-4H3,(H,22,25)
InChIKeyKAJBRERWOLTDKL-UHFFFAOYSA-N
XLogP4.86
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxocyclohexyl)phenyl]methyl propanoate
CID 174445541
tert-butyl N-(2-ethyl-6-fluorophenyl)carbamate
CID 153485690
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434
tert-butyl N-[2-hydroxy-6-[(1-hydroxycyclopropyl)methyl]phenyl]carbamate
CID 117447986
tert-butyl N-(2-ethyl-4-hydroxyphenyl)carbamate
CID 143575571
(3-hydroxy-2-methylphenyl)methyl propanoate
CID 175764363
ethyl 3-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]propanoate
CID 10715833
2-[3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 165494210
ethyl 2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetate
CID 117494091
(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylanilino]propanoic acid
CID 68802439
tert-butyl N-[3-[4-(3-hydroxyphenyl)-3-methylphenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate
CID 126622349
tert-butyl N-[4-[(3-hydroxybenzoyl)amino]phenyl]carbamate
CID 131844196

Frequently Asked Questions

What is the IUPAC name of [3-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl propanoate?
The IUPAC name of [3-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl propanoate (CID 174783944) is [3-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl propanoate.
What is the SMILES notation for [3-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl propanoate?
The canonical SMILES for [3-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl propanoate is CCC(=O)OCc1cccc(-c2cccc(O)c2)c1NC(=O)OC(C)(C)C.
What is the InChIKey of [3-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl propanoate?
The InChIKey is KAJBRERWOLTDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-5-18(24)26-13-15-9-7-11-17(14-8-6-10-16(23)12-14)19(15)22-20(25)27-21(2,3)4/h6-12,23H,5,13H2,1-4H3,(H,22,25).
What are the key properties of [3-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl propanoate?
[3-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl propanoate has a molecular weight of 371.43 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl propanoate is sourced from PubChem (CID 174783944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).