[2-hydroxy-2-(4-methoxyphenyl)ethyl] 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetate

C22H27NO6 — CID 175172011

IUPAC[2-hydroxy-2-(4-methoxyphenyl)ethyl] 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetate
SMILESCOc1ccc(C(O)COC(=O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C22H27NO6/c1-22(2,3)29-21(26)23-17-9-5-15(6-10-17)13-20(25)28-14-19(24)16-7-11-18(27-4)12-8-16/h5-12,19,24H,13-14H2,1-4H3,(H,23,26)
InChIKeyFUDJUUDAEOVUON-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.86
Rot. Bonds7

About [2-hydroxy-2-(4-methoxyphenyl)ethyl] 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetate

[2-hydroxy-2-(4-methoxyphenyl)ethyl] 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetate (PubChem CID 175172011) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is [2-hydroxy-2-(4-methoxyphenyl)ethyl] 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetate.

Molecular Properties

Compound Name[2-hydroxy-2-(4-methoxyphenyl)ethyl] 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetate
PubChem CID175172011
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name[2-hydroxy-2-(4-methoxyphenyl)ethyl] 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetate
SMILESCOc1ccc(C(O)COC(=O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C22H27NO6/c1-22(2,3)29-21(26)23-17-9-5-15(6-10-17)13-20(25)28-14-19(24)16-7-11-18(27-4)12-8-16/h5-12,19,24H,13-14H2,1-4H3,(H,23,26)
InChIKeyFUDJUUDAEOVUON-UHFFFAOYSA-N
XLogP3.86
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]carbamate
CID 33104899
tert-butyl N-[4-(3-dimethylphosphoryl-2-oxopropyl)phenyl]carbamate
CID 90364732
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705633
[2,3-dihydroxy-4-[(4-methoxyphenyl)carbamoyloxy]butyl] N-(4-methoxyphenyl)carbamate
CID 122366886
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646726
methyl 2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 14284326
tert-butyl N-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]phenyl]carbamate
CID 131868653
[2-hydroxy-2-(4-methoxyphenyl)ethyl] acetate
CID 13275342
tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278
[2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoyl]azanium
CID 142071263
tert-butyl (2S)-2-(4-hydroxyphenyl)-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate
CID 58545911
tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate
CID 86597246

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(4-methoxyphenyl)ethyl] 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetate?
The IUPAC name of [2-hydroxy-2-(4-methoxyphenyl)ethyl] 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetate (CID 175172011) is [2-hydroxy-2-(4-methoxyphenyl)ethyl] 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetate.
What is the SMILES notation for [2-hydroxy-2-(4-methoxyphenyl)ethyl] 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetate?
The canonical SMILES for [2-hydroxy-2-(4-methoxyphenyl)ethyl] 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetate is COc1ccc(C(O)COC(=O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of [2-hydroxy-2-(4-methoxyphenyl)ethyl] 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetate?
The InChIKey is FUDJUUDAEOVUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-22(2,3)29-21(26)23-17-9-5-15(6-10-17)13-20(25)28-14-19(24)16-7-11-18(27-4)12-8-16/h5-12,19,24H,13-14H2,1-4H3,(H,23,26).
What are the key properties of [2-hydroxy-2-(4-methoxyphenyl)ethyl] 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetate?
[2-hydroxy-2-(4-methoxyphenyl)ethyl] 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetate has a molecular weight of 401.46 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(4-methoxyphenyl)ethyl] 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetate is sourced from PubChem (CID 175172011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).