[3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl] propanoate

C22H27NO5 — CID 139993960

IUPAC[3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(-c2ccc(OC)c(CNC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C22H27NO5/c1-6-20(24)27-18-9-7-8-15(13-18)16-10-11-19(26-5)17(12-16)14-23-21(25)28-22(2,3)4/h7-13H,6,14H2,1-5H3,(H,23,25)
InChIKeyPBOKKCLSAZJNGN-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.70
Rot. Bonds6

About [3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl] propanoate

[3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl] propanoate (PubChem CID 139993960) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is [3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl] propanoate.

Molecular Properties

Compound Name[3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl] propanoate
PubChem CID139993960
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name[3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(-c2ccc(OC)c(CNC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C22H27NO5/c1-6-20(24)27-18-9-7-8-15(13-18)16-10-11-19(26-5)17(12-16)14-23-21(25)28-22(2,3)4/h7-13H,6,14H2,1-5H3,(H,23,25)
InChIKeyPBOKKCLSAZJNGN-UHFFFAOYSA-N
XLogP4.70
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]propanoate
CID 59219235
methyl 2-fluoro-3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate
CID 59219271
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
[3-(2,6-dimethoxyphenyl)phenyl] propanoate
CID 142465207
tert-butyl 2-[3-(3,4-dimethoxyphenyl)phenoxy]acetate
CID 67720502
[3-(2,3-dimethoxyphenyl)phenyl] propanoate
CID 142465184
tert-butyl N-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 59219171
5-bromo-2-methoxybenzonitrile;tert-butyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 159150361
tert-butyl N-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]carbamate
CID 68817763
tert-butyl N-[[5-[[amino(nitramido)methylidene]amino]-2-methoxyphenyl]methyl]carbamate
CID 22981236
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] propanoate
CID 54575055
tert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate
CID 166142725

Frequently Asked Questions

What is the IUPAC name of [3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl] propanoate?
The IUPAC name of [3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl] propanoate (CID 139993960) is [3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl] propanoate.
What is the SMILES notation for [3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl] propanoate?
The canonical SMILES for [3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl] propanoate is CCC(=O)Oc1cccc(-c2ccc(OC)c(CNC(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of [3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl] propanoate?
The InChIKey is PBOKKCLSAZJNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-6-20(24)27-18-9-7-8-15(13-18)16-10-11-19(26-5)17(12-16)14-23-21(25)28-22(2,3)4/h7-13H,6,14H2,1-5H3,(H,23,25).
What are the key properties of [3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl] propanoate?
[3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl] propanoate has a molecular weight of 385.46 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl] propanoate is sourced from PubChem (CID 139993960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).