tert-butyl N-[4-(4-chlorobenzoyl)-2-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C24H28ClNO5 — CID 23074941

IUPACtert-butyl N-[4-(4-chlorobenzoyl)-2-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1cc(C(=O)c2ccc(Cl)cc2)ccc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H28ClNO5/c1-15-14-17(20(27)16-8-11-18(25)12-9-16)10-13-19(15)26(21(28)30-23(2,3)4)22(29)31-24(5,6)7/h8-14H,1-7H3
InChIKeyJDUDAYLIODYQNG-UHFFFAOYSA-N
MW445.94 g/mol
LogP6.56
Rot. Bonds3

About tert-butyl N-[4-(4-chlorobenzoyl)-2-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-(4-chlorobenzoyl)-2-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 23074941) has the molecular formula C24H28ClNO5 and a molecular weight of 445.94 g/mol. Its IUPAC name is tert-butyl N-[4-(4-chlorobenzoyl)-2-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-chlorobenzoyl)-2-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID23074941
Molecular FormulaC24H28ClNO5
Molecular Weight445.94 g/mol
Exact Mass445.17
IUPAC Nametert-butyl N-[4-(4-chlorobenzoyl)-2-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1cc(C(=O)c2ccc(Cl)cc2)ccc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H28ClNO5/c1-15-14-17(20(27)16-8-11-18(25)12-9-16)10-13-19(15)26(21(28)30-23(2,3)4)22(29)31-24(5,6)7/h8-14H,1-7H3
InChIKeyJDUDAYLIODYQNG-UHFFFAOYSA-N
XLogP6.56
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.94
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 21299693
tert-butyl N-bromo-N-(4-chlorophenyl)carbamate
CID 87186979
[4-(4-chloro-3-methylbenzoyl)phenyl]-(4-chloro-3-methylphenyl)methanone
CID 5143805
tert-butyl N-methyl-N-[3-(4-methylbenzoyl)phenyl]carbamate
CID 155465071
1-(4-chlorophenyl)-2-(N,2,4-trimethylanilino)ethanone
CID 63566477
tert-butyl N-(4-fluoro-2-methylphenyl)-N-methylcarbamate
CID 150785471
tert-butyl N-[4-[1-(4-chlorophenyl)ethenyl]-2-methylphenyl]carbamate
CID 23074928
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
tert-butyl N-(2-amino-3,5-difluorophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 122618961
tert-butyl N-(5-chloro-2-methylphenyl)-N-(2-methylprop-2-enyl)carbamate;ethane
CID 144619806
tert-butyl N-benzyl-N-(4-chlorobenzoyl)carbamate
CID 91938097
(4-chlorophenyl)-[4-(2-sulfanylpropan-2-yl)phenyl]methanone
CID 18779865

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-chlorobenzoyl)-2-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-chlorobenzoyl)-2-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 23074941) is tert-butyl N-[4-(4-chlorobenzoyl)-2-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-chlorobenzoyl)-2-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-chlorobenzoyl)-2-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1cc(C(=O)c2ccc(Cl)cc2)ccc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(4-chlorobenzoyl)-2-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is JDUDAYLIODYQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO5/c1-15-14-17(20(27)16-8-11-18(25)12-9-16)10-13-19(15)26(21(28)30-23(2,3)4)22(29)31-24(5,6)7/h8-14H,1-7H3.
What are the key properties of tert-butyl N-[4-(4-chlorobenzoyl)-2-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[4-(4-chlorobenzoyl)-2-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 445.94 g/mol, XLogP of 6.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-chlorobenzoyl)-2-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 23074941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).