2,4-bis(3-isocyanato-5-methylphenoxy)-1-methylbenzene

C23H18N2O4 — CID 158816066

IUPAC2,4-bis(3-isocyanato-5-methylphenoxy)-1-methylbenzene
SMILESCc1cc(N=C=O)cc(Oc2ccc(C)c(Oc3cc(C)cc(N=C=O)c3)c2)c1
InChIInChI=1S/C23H18N2O4/c1-15-6-18(24-13-26)10-21(8-15)28-20-5-4-17(3)23(12-20)29-22-9-16(2)7-19(11-22)25-14-27/h4-12H,1-3H3
InChIKeyIVGXYYKWTMKXQW-UHFFFAOYSA-N
MW386.41 g/mol
LogP6.13
Rot. Bonds6

About 2,4-bis(3-isocyanato-5-methylphenoxy)-1-methylbenzene

2,4-bis(3-isocyanato-5-methylphenoxy)-1-methylbenzene (PubChem CID 158816066) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is 2,4-bis(3-isocyanato-5-methylphenoxy)-1-methylbenzene.

Molecular Properties

Compound Name2,4-bis(3-isocyanato-5-methylphenoxy)-1-methylbenzene
PubChem CID158816066
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Name2,4-bis(3-isocyanato-5-methylphenoxy)-1-methylbenzene
SMILESCc1cc(N=C=O)cc(Oc2ccc(C)c(Oc3cc(C)cc(N=C=O)c3)c2)c1
InChIInChI=1S/C23H18N2O4/c1-15-6-18(24-13-26)10-21(8-15)28-20-5-4-17(3)23(12-20)29-22-9-16(2)7-19(11-22)25-14-27/h4-12H,1-3H3
InChIKeyIVGXYYKWTMKXQW-UHFFFAOYSA-N
XLogP6.13
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.41
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-isocyanatophenoxy)-1,2-dimethylbenzene
CID 169353785
2-chloro-1-(2,5-dimethylphenoxy)-4-isocyanatobenzene
CID 169355091
1,2-dimethoxy-4-(5-methoxy-2-methylphenoxy)benzene
CID 123959246
1,4-bis(2,5-dimethylphenoxy)-2-methylbenzene
CID 160687040
2-chloro-4-isocyanato-1-(4-methoxyphenoxy)benzene
CID 163961993
1-isocyanato-3-(2-phenylphenoxy)benzene
CID 139835407
3-(4-isocyanatophenoxy)aniline
CID 169296834
2-bromo-5-isocyanato-1,3-dimethylbenzene
CID 86672765
2,4-diisocyanato-1-methylbenzene;hydron
CID 174698071
1,4-bis(4-isocyanatophenoxy)-2-[(E)-2-phenylethenyl]benzene
CID 21195110
3-(3,4-dimethylphenoxy)-5-methylbenzamide
CID 143152048
4-[3-(2,4-diaminophenoxy)-4-methylphenoxy]benzene-1,3-diamine
CID 141165190

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3-isocyanato-5-methylphenoxy)-1-methylbenzene?
The IUPAC name of 2,4-bis(3-isocyanato-5-methylphenoxy)-1-methylbenzene (CID 158816066) is 2,4-bis(3-isocyanato-5-methylphenoxy)-1-methylbenzene.
What is the SMILES notation for 2,4-bis(3-isocyanato-5-methylphenoxy)-1-methylbenzene?
The canonical SMILES for 2,4-bis(3-isocyanato-5-methylphenoxy)-1-methylbenzene is Cc1cc(N=C=O)cc(Oc2ccc(C)c(Oc3cc(C)cc(N=C=O)c3)c2)c1.
What is the InChIKey of 2,4-bis(3-isocyanato-5-methylphenoxy)-1-methylbenzene?
The InChIKey is IVGXYYKWTMKXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4/c1-15-6-18(24-13-26)10-21(8-15)28-20-5-4-17(3)23(12-20)29-22-9-16(2)7-19(11-22)25-14-27/h4-12H,1-3H3.
What are the key properties of 2,4-bis(3-isocyanato-5-methylphenoxy)-1-methylbenzene?
2,4-bis(3-isocyanato-5-methylphenoxy)-1-methylbenzene has a molecular weight of 386.41 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3-isocyanato-5-methylphenoxy)-1-methylbenzene is sourced from PubChem (CID 158816066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).