[4-[2-[4-[(3,5-dichlorophenyl)carbamoyloxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] N-(3,5-dichlorophenyl)carbamate

C33H30Cl4N2O4 — CID 2727508

IUPAC[4-[2-[4-[(3,5-dichlorophenyl)carbamoyloxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] N-(3,5-dichlorophenyl)carbamate
SMILESCc1cc(C(C)(C)c2cc(C)c(OC(=O)Nc3cc(Cl)cc(Cl)c3)c(C)c2)cc(C)c1OC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C33H30Cl4N2O4/c1-17-7-21(8-18(2)29(17)42-31(40)38-27-13-23(34)11-24(35)14-27)33(5,6)22-9-19(3)30(20(4)10-22)43-32(41)39-28-15-25(36)12-26(37)16-28/h7-16H,1-6H3,(H,38,40)(H,39,41)
InChIKeyCUYWFWLLZZEGBO-UHFFFAOYSA-N
MW660.43 g/mol
LogP11.08
Rot. Bonds6

About [4-[2-[4-[(3,5-dichlorophenyl)carbamoyloxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] N-(3,5-dichlorophenyl)carbamate

[4-[2-[4-[(3,5-dichlorophenyl)carbamoyloxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] N-(3,5-dichlorophenyl)carbamate (PubChem CID 2727508) has the molecular formula C33H30Cl4N2O4 and a molecular weight of 660.43 g/mol. Its IUPAC name is [4-[2-[4-[(3,5-dichlorophenyl)carbamoyloxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] N-(3,5-dichlorophenyl)carbamate.

Molecular Properties

Compound Name[4-[2-[4-[(3,5-dichlorophenyl)carbamoyloxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] N-(3,5-dichlorophenyl)carbamate
PubChem CID2727508
Molecular FormulaC33H30Cl4N2O4
Molecular Weight660.43 g/mol
Exact Mass658.10
IUPAC Name[4-[2-[4-[(3,5-dichlorophenyl)carbamoyloxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] N-(3,5-dichlorophenyl)carbamate
SMILESCc1cc(C(C)(C)c2cc(C)c(OC(=O)Nc3cc(Cl)cc(Cl)c3)c(C)c2)cc(C)c1OC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C33H30Cl4N2O4/c1-17-7-21(8-18(2)29(17)42-31(40)38-27-13-23(34)11-24(35)14-27)33(5,6)22-9-19(3)30(20(4)10-22)43-32(41)39-28-15-25(36)12-26(37)16-28/h7-16H,1-6H3,(H,38,40)(H,39,41)
InChIKeyCUYWFWLLZZEGBO-UHFFFAOYSA-N
XLogP11.08
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.43
LogP ≤ 511.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2-bromo-4-chloro-6-methylphenyl) N-(3-methylphenyl)carbamate
CID 4127799
[4-[2-[4-[4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenoxy]carbonyloxy-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] [4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonate
CID 135272516
1-(3,5-dichlorophenyl)-3-(2,6-dimethylphenyl)urea
CID 108991412
(2,6-dimethylphenyl) N-(3-chloro-4-methylphenyl)carbamate
CID 7996910
1-(4-amino-2,6-dimethylphenyl)-3-(3,5-dichlorophenyl)urea
CID 107653033
tert-butyl N-[3-chloro-5-(chloromethyl)phenyl]carbamate
CID 117236621
1-(3-chloro-5-methoxyphenyl)-3-(3,5-dichlorophenyl)urea
CID 175721828
1-(3,5-dichlorophenyl)-3-(3,5-dimethoxyphenyl)urea
CID 108869520
tert-butyl 2-[(3,5-dichlorophenyl)carbamoylamino]oxy-2-methylpropanoate
CID 2727120
(2-bromo-4-chloro-6-methylphenyl) N-(4-chloro-2-methoxyphenyl)carbamate
CID 5161402
2,2,2-trichloro-N-(3,5-dichlorophenyl)acetamide
CID 4278652
1-(2-amino-4,5-dimethylphenyl)-3-(3,5-dichlorophenyl)urea
CID 107653004

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[(3,5-dichlorophenyl)carbamoyloxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] N-(3,5-dichlorophenyl)carbamate?
The IUPAC name of [4-[2-[4-[(3,5-dichlorophenyl)carbamoyloxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] N-(3,5-dichlorophenyl)carbamate (CID 2727508) is [4-[2-[4-[(3,5-dichlorophenyl)carbamoyloxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] N-(3,5-dichlorophenyl)carbamate.
What is the SMILES notation for [4-[2-[4-[(3,5-dichlorophenyl)carbamoyloxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] N-(3,5-dichlorophenyl)carbamate?
The canonical SMILES for [4-[2-[4-[(3,5-dichlorophenyl)carbamoyloxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] N-(3,5-dichlorophenyl)carbamate is Cc1cc(C(C)(C)c2cc(C)c(OC(=O)Nc3cc(Cl)cc(Cl)c3)c(C)c2)cc(C)c1OC(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [4-[2-[4-[(3,5-dichlorophenyl)carbamoyloxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] N-(3,5-dichlorophenyl)carbamate?
The InChIKey is CUYWFWLLZZEGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl4N2O4/c1-17-7-21(8-18(2)29(17)42-31(40)38-27-13-23(34)11-24(35)14-27)33(5,6)22-9-19(3)30(20(4)10-22)43-32(41)39-28-15-25(36)12-26(37)16-28/h7-16H,1-6H3,(H,38,40)(H,39,41).
What are the key properties of [4-[2-[4-[(3,5-dichlorophenyl)carbamoyloxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] N-(3,5-dichlorophenyl)carbamate?
[4-[2-[4-[(3,5-dichlorophenyl)carbamoyloxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] N-(3,5-dichlorophenyl)carbamate has a molecular weight of 660.43 g/mol, XLogP of 11.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[(3,5-dichlorophenyl)carbamoyloxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] N-(3,5-dichlorophenyl)carbamate is sourced from PubChem (CID 2727508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).