tert-butyl N-[4-[1-(4-chlorophenyl)ethenyl]-2-methylphenyl]carbamate

C20H22ClNO2 — CID 23074928

IUPACtert-butyl N-[4-[1-(4-chlorophenyl)ethenyl]-2-methylphenyl]carbamate
SMILESC=C(c1ccc(Cl)cc1)c1ccc(NC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C20H22ClNO2/c1-13-12-16(14(2)15-6-9-17(21)10-7-15)8-11-18(13)22-19(23)24-20(3,4)5/h6-12H,2H2,1,3-5H3,(H,22,23)
InChIKeyGTXBWECXVXIUAB-UHFFFAOYSA-N
MW343.85 g/mol
LogP6.06
Rot. Bonds3

About tert-butyl N-[4-[1-(4-chlorophenyl)ethenyl]-2-methylphenyl]carbamate

tert-butyl N-[4-[1-(4-chlorophenyl)ethenyl]-2-methylphenyl]carbamate (PubChem CID 23074928) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(4-chlorophenyl)ethenyl]-2-methylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(4-chlorophenyl)ethenyl]-2-methylphenyl]carbamate
PubChem CID23074928
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Nametert-butyl N-[4-[1-(4-chlorophenyl)ethenyl]-2-methylphenyl]carbamate
SMILESC=C(c1ccc(Cl)cc1)c1ccc(NC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C20H22ClNO2/c1-13-12-16(14(2)15-6-9-17(21)10-7-15)8-11-18(13)22-19(23)24-20(3,4)5/h6-12H,2H2,1,3-5H3,(H,22,23)
InChIKeyGTXBWECXVXIUAB-UHFFFAOYSA-N
XLogP6.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.85
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-(4-iodo-2-methylphenyl)carbamate
CID 23074904
methyl N-(4-chloro-2-methylphenyl)carbamate
CID 3262623
[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azanium
CID 144745130
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
tert-butyl N-(2,3-dichloro-4-fluorophenyl)carbamate
CID 68582591
tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate
CID 117236568
tert-butyl N-[2-(4-bromobenzoyl)-4-chlorophenyl]carbamate
CID 59346594
tert-butyl N-(4-acetamido-3-methylphenyl)carbamate
CID 65142696
tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-5-chlorophenyl]carbamate
CID 170985605
tert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate
CID 130520747
[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate
CID 25147172
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(4-chlorophenyl)ethenyl]-2-methylphenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-(4-chlorophenyl)ethenyl]-2-methylphenyl]carbamate (CID 23074928) is tert-butyl N-[4-[1-(4-chlorophenyl)ethenyl]-2-methylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(4-chlorophenyl)ethenyl]-2-methylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-(4-chlorophenyl)ethenyl]-2-methylphenyl]carbamate is C=C(c1ccc(Cl)cc1)c1ccc(NC(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of tert-butyl N-[4-[1-(4-chlorophenyl)ethenyl]-2-methylphenyl]carbamate?
The InChIKey is GTXBWECXVXIUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO2/c1-13-12-16(14(2)15-6-9-17(21)10-7-15)8-11-18(13)22-19(23)24-20(3,4)5/h6-12H,2H2,1,3-5H3,(H,22,23).
What are the key properties of tert-butyl N-[4-[1-(4-chlorophenyl)ethenyl]-2-methylphenyl]carbamate?
tert-butyl N-[4-[1-(4-chlorophenyl)ethenyl]-2-methylphenyl]carbamate has a molecular weight of 343.85 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-(4-chlorophenyl)ethenyl]-2-methylphenyl]carbamate is sourced from PubChem (CID 23074928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).