2,2-bis[(4-isocyanato-3-methylphenyl)carbamoyloxymethyl]butyl N-(4-isocyanato-3-methylphenyl)carbamate

C33H32N6O9 — CID 21307361

IUPAC2,2-bis[(4-isocyanato-3-methylphenyl)carbamoyloxymethyl]butyl N-(4-isocyanato-3-methylphenyl)carbamate
SMILESCCC(COC(=O)Nc1ccc(N=C=O)c(C)c1)(COC(=O)Nc1ccc(N=C=O)c(C)c1)COC(=O)Nc1ccc(N=C=O)c(C)c1
InChIInChI=1S/C33H32N6O9/c1-5-33(15-46-30(43)37-24-6-9-27(34-18-40)21(2)12-24,16-47-31(44)38-25-7-10-28(35-19-41)22(3)13-25)17-48-32(45)39-26-8-11-29(36-20-42)23(4)14-26/h6-14H,5,15-17H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)
InChIKeyARQXFQUCELINHR-UHFFFAOYSA-N
MW656.65 g/mol
LogP6.96
Rot. Bonds13

About 2,2-bis[(4-isocyanato-3-methylphenyl)carbamoyloxymethyl]butyl N-(4-isocyanato-3-methylphenyl)carbamate

2,2-bis[(4-isocyanato-3-methylphenyl)carbamoyloxymethyl]butyl N-(4-isocyanato-3-methylphenyl)carbamate (PubChem CID 21307361) has the molecular formula C33H32N6O9 and a molecular weight of 656.65 g/mol. Its IUPAC name is 2,2-bis[(4-isocyanato-3-methylphenyl)carbamoyloxymethyl]butyl N-(4-isocyanato-3-methylphenyl)carbamate.

Molecular Properties

Compound Name2,2-bis[(4-isocyanato-3-methylphenyl)carbamoyloxymethyl]butyl N-(4-isocyanato-3-methylphenyl)carbamate
PubChem CID21307361
Molecular FormulaC33H32N6O9
Molecular Weight656.65 g/mol
Exact Mass656.22
IUPAC Name2,2-bis[(4-isocyanato-3-methylphenyl)carbamoyloxymethyl]butyl N-(4-isocyanato-3-methylphenyl)carbamate
SMILESCCC(COC(=O)Nc1ccc(N=C=O)c(C)c1)(COC(=O)Nc1ccc(N=C=O)c(C)c1)COC(=O)Nc1ccc(N=C=O)c(C)c1
InChIInChI=1S/C33H32N6O9/c1-5-33(15-46-30(43)37-24-6-9-27(34-18-40)21(2)12-24,16-47-31(44)38-25-7-10-28(35-19-41)22(3)13-25)17-48-32(45)39-26-8-11-29(36-20-42)23(4)14-26/h6-14H,5,15-17H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)
InChIKeyARQXFQUCELINHR-UHFFFAOYSA-N
XLogP6.96
TPSA203.28 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.65
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

(2-ethyl-2,3-dimethylbut-3-enyl) N-(3-isocyanato-4-methylphenyl)carbamate
CID 90291996
[2-ethyl-5-(3-isocyanato-4-methylanilino)-2-[(3-isocyanato-4-methylphenyl)carbamoyloxymethyl]-5-oxopentyl] 3-isocyanato-5-methylbenzoate
CID 121403733
tert-butyl N-(3-isocyanato-4-methylphenyl)carbamate
CID 71331875
[2-[[3-methyl-4-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 90262231
1,4-diisocyanato-2,3-dimethylbenzene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 87269279
2-isocyanato-4-(octoxycarbonylamino)benzenesulfonic acid
CID 169354714
(2-amino-2-ethylbutyl) N-(3-methylphenyl)carbamate
CID 79338375
propyl N-(4-fluoro-3-methylphenyl)carbamate
CID 59576509
ethyl 2-[(2,5-dimethylphenyl)carbamoyloxy]acetate;ethyl 2-hydroxyacetate;2-isocyanato-1,4-dimethylbenzene
CID 158843875
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
N-(3-isocyanato-2,6-dimethylphenyl)acetamide
CID 169353390
benzyl N-(4-isocyanatophenyl)carbamate
CID 169355606

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[(4-isocyanato-3-methylphenyl)carbamoyloxymethyl]butyl N-(4-isocyanato-3-methylphenyl)carbamate?
The IUPAC name of 2,2-bis[(4-isocyanato-3-methylphenyl)carbamoyloxymethyl]butyl N-(4-isocyanato-3-methylphenyl)carbamate (CID 21307361) is 2,2-bis[(4-isocyanato-3-methylphenyl)carbamoyloxymethyl]butyl N-(4-isocyanato-3-methylphenyl)carbamate.
What is the SMILES notation for 2,2-bis[(4-isocyanato-3-methylphenyl)carbamoyloxymethyl]butyl N-(4-isocyanato-3-methylphenyl)carbamate?
The canonical SMILES for 2,2-bis[(4-isocyanato-3-methylphenyl)carbamoyloxymethyl]butyl N-(4-isocyanato-3-methylphenyl)carbamate is CCC(COC(=O)Nc1ccc(N=C=O)c(C)c1)(COC(=O)Nc1ccc(N=C=O)c(C)c1)COC(=O)Nc1ccc(N=C=O)c(C)c1.
What is the InChIKey of 2,2-bis[(4-isocyanato-3-methylphenyl)carbamoyloxymethyl]butyl N-(4-isocyanato-3-methylphenyl)carbamate?
The InChIKey is ARQXFQUCELINHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O9/c1-5-33(15-46-30(43)37-24-6-9-27(34-18-40)21(2)12-24,16-47-31(44)38-25-7-10-28(35-19-41)22(3)13-25)17-48-32(45)39-26-8-11-29(36-20-42)23(4)14-26/h6-14H,5,15-17H2,1-4H3,(H,37,43)(H,38,44)(H,39,45).
What are the key properties of 2,2-bis[(4-isocyanato-3-methylphenyl)carbamoyloxymethyl]butyl N-(4-isocyanato-3-methylphenyl)carbamate?
2,2-bis[(4-isocyanato-3-methylphenyl)carbamoyloxymethyl]butyl N-(4-isocyanato-3-methylphenyl)carbamate has a molecular weight of 656.65 g/mol, XLogP of 6.96, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[(4-isocyanato-3-methylphenyl)carbamoyloxymethyl]butyl N-(4-isocyanato-3-methylphenyl)carbamate is sourced from PubChem (CID 21307361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).