tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C35H42ClN3O5 — CID 18210339

About tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18210339) has the molecular formula C35H42ClN3O5 and a molecular weight of 620.19 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18210339
• Molecular Formula: C35H42ClN3O5
• Molecular Weight: 620.19 g/mol
• Exact Mass: 619.28
• IUPAC Name: tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)Nc2c(C)cccc2Cl)N(CCCC)C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C35H42ClN3O5/c1-7-9-20-39(33(42)29(37-34(43)44-35(4,5)6)22-25-16-18-27(40)19-17-25)31(26-14-11-13-24(8-2)21-26)32(41)38-30-23(3)12-10-15-28(30)36/h8,10-19,21,29,31,40H,2,7,9,20,22H2,1,3-6H3,(H,37,43)(H,38,41)
• InChIKey: HZEAYIOQHCHCCC-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.19
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18210339) is tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is C=Cc1cccc(C(C(=O)Nc2c(C)cccc2Cl)N(CCCC)C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is HZEAYIOQHCHCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClN3O5/c1-7-9-20-39(33(42)29(37-34(43)44-35(4,5)6)22-25-16-18-27(40)19-17-25)31(26-14-11-13-24(8-2)21-26)32(41)38-30-23(3)12-10-15-28(30)36/h8,10-19,21,29,31,40H,2,7,9,20,22H2,1,3-6H3,(H,37,43)(H,38,41).

What are the key properties of tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 620.19 g/mol, XLogP of 7.44, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18210339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).