tert-butyl 2-[2-[2-(2-chlorophenyl)-4-phenylphenoxy]ethyl-methylamino]acetate

C27H30ClNO3 — CID 70329366

IUPACtert-butyl 2-[2-[2-(2-chlorophenyl)-4-phenylphenoxy]ethyl-methylamino]acetate
SMILESCN(CCOc1ccc(-c2ccccc2)cc1-c1ccccc1Cl)CC(=O)OC(C)(C)C
InChIInChI=1S/C27H30ClNO3/c1-27(2,3)32-26(30)19-29(4)16-17-31-25-15-14-21(20-10-6-5-7-11-20)18-23(25)22-12-8-9-13-24(22)28/h5-15,18H,16-17,19H2,1-4H3
InChIKeyHVVZAAXCJRPQCR-UHFFFAOYSA-N
MW451.99 g/mol
LogP6.33
Rot. Bonds8

About tert-butyl 2-[2-[2-(2-chlorophenyl)-4-phenylphenoxy]ethyl-methylamino]acetate

tert-butyl 2-[2-[2-(2-chlorophenyl)-4-phenylphenoxy]ethyl-methylamino]acetate (PubChem CID 70329366) has the molecular formula C27H30ClNO3 and a molecular weight of 451.99 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-(2-chlorophenyl)-4-phenylphenoxy]ethyl-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-(2-chlorophenyl)-4-phenylphenoxy]ethyl-methylamino]acetate
PubChem CID70329366
Molecular FormulaC27H30ClNO3
Molecular Weight451.99 g/mol
Exact Mass451.19
IUPAC Nametert-butyl 2-[2-[2-(2-chlorophenyl)-4-phenylphenoxy]ethyl-methylamino]acetate
SMILESCN(CCOc1ccc(-c2ccccc2)cc1-c1ccccc1Cl)CC(=O)OC(C)(C)C
InChIInChI=1S/C27H30ClNO3/c1-27(2,3)32-26(30)19-29(4)16-17-31-25-15-14-21(20-10-6-5-7-11-20)18-23(25)22-12-8-9-13-24(22)28/h5-15,18H,16-17,19H2,1-4H3
InChIKeyHVVZAAXCJRPQCR-UHFFFAOYSA-N
XLogP6.33
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.99
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[2-(2-chlorophenyl)phenoxy]acetate
CID 70673218
tert-butyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetate
CID 134509436
ethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate
CID 143123959
5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]benzaldehyde
CID 87737077
ethane;propan-2-yl 2-[methyl-[2-[4-phenyl-2-(thiophene-2-carbonyl)phenoxy]ethyl]amino]acetate
CID 143123954
tert-butyl 2-[4-chloro-2-[3-(dimethylsulfamoyl)phenyl]phenoxy]acetate
CID 70866284
tert-butyl 2-[2-[4-(benzenesulfonyl)phenyl]-4-chlorophenoxy]acetate
CID 86627028
2-[(2R)-2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxy]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentoxy]-5-phenylbenzoic acid
CID 140511864
5-(2-chloro-4-phenylphenoxy)pentan-2-one
CID 62029499
tert-butyl 2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate
CID 66678068
tert-butyl 2-[(3-chlorophenyl)methyl-methylamino]acetate
CID 123748358
tert-butyl 2-[3-(2-chlorophenyl)pent-2-en-4-ynyl-methylamino]acetate
CID 141035816

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-(2-chlorophenyl)-4-phenylphenoxy]ethyl-methylamino]acetate?
The IUPAC name of tert-butyl 2-[2-[2-(2-chlorophenyl)-4-phenylphenoxy]ethyl-methylamino]acetate (CID 70329366) is tert-butyl 2-[2-[2-(2-chlorophenyl)-4-phenylphenoxy]ethyl-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[2-[2-(2-chlorophenyl)-4-phenylphenoxy]ethyl-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[2-[2-(2-chlorophenyl)-4-phenylphenoxy]ethyl-methylamino]acetate is CN(CCOc1ccc(-c2ccccc2)cc1-c1ccccc1Cl)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[2-(2-chlorophenyl)-4-phenylphenoxy]ethyl-methylamino]acetate?
The InChIKey is HVVZAAXCJRPQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO3/c1-27(2,3)32-26(30)19-29(4)16-17-31-25-15-14-21(20-10-6-5-7-11-20)18-23(25)22-12-8-9-13-24(22)28/h5-15,18H,16-17,19H2,1-4H3.
What are the key properties of tert-butyl 2-[2-[2-(2-chlorophenyl)-4-phenylphenoxy]ethyl-methylamino]acetate?
tert-butyl 2-[2-[2-(2-chlorophenyl)-4-phenylphenoxy]ethyl-methylamino]acetate has a molecular weight of 451.99 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-(2-chlorophenyl)-4-phenylphenoxy]ethyl-methylamino]acetate is sourced from PubChem (CID 70329366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).