1-(3-isocyanatopropoxy)-4-[4-(3-isocyanatopropoxy)-3-methylphenyl]-2-methylbenzene

C22H24N2O4 — CID 21297455

IUPAC1-(3-isocyanatopropoxy)-4-[4-(3-isocyanatopropoxy)-3-methylphenyl]-2-methylbenzene
SMILESCc1cc(-c2ccc(OCCCN=C=O)c(C)c2)ccc1OCCCN=C=O
InChIInChI=1S/C22H24N2O4/c1-17-13-19(5-7-21(17)27-11-3-9-23-15-25)20-6-8-22(18(2)14-20)28-12-4-10-24-16-26/h5-8,13-14H,3-4,9-12H2,1-2H3
InChIKeyHBBWIKLYHRAEON-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.18
Rot. Bonds11

About 1-(3-isocyanatopropoxy)-4-[4-(3-isocyanatopropoxy)-3-methylphenyl]-2-methylbenzene

1-(3-isocyanatopropoxy)-4-[4-(3-isocyanatopropoxy)-3-methylphenyl]-2-methylbenzene (PubChem CID 21297455) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 1-(3-isocyanatopropoxy)-4-[4-(3-isocyanatopropoxy)-3-methylphenyl]-2-methylbenzene.

Molecular Properties

Compound Name1-(3-isocyanatopropoxy)-4-[4-(3-isocyanatopropoxy)-3-methylphenyl]-2-methylbenzene
PubChem CID21297455
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name1-(3-isocyanatopropoxy)-4-[4-(3-isocyanatopropoxy)-3-methylphenyl]-2-methylbenzene
SMILESCc1cc(-c2ccc(OCCCN=C=O)c(C)c2)ccc1OCCCN=C=O
InChIInChI=1S/C22H24N2O4/c1-17-13-19(5-7-21(17)27-11-3-9-23-15-25)20-6-8-22(18(2)14-20)28-12-4-10-24-16-26/h5-8,13-14H,3-4,9-12H2,1-2H3
InChIKeyHBBWIKLYHRAEON-UHFFFAOYSA-N
XLogP4.18
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-isocyanatopropoxy)-4-[4-(3-isocyanatopropoxy)-3-methylphenyl]-2-methylbenzene?
The IUPAC name of 1-(3-isocyanatopropoxy)-4-[4-(3-isocyanatopropoxy)-3-methylphenyl]-2-methylbenzene (CID 21297455) is 1-(3-isocyanatopropoxy)-4-[4-(3-isocyanatopropoxy)-3-methylphenyl]-2-methylbenzene.
What is the SMILES notation for 1-(3-isocyanatopropoxy)-4-[4-(3-isocyanatopropoxy)-3-methylphenyl]-2-methylbenzene?
The canonical SMILES for 1-(3-isocyanatopropoxy)-4-[4-(3-isocyanatopropoxy)-3-methylphenyl]-2-methylbenzene is Cc1cc(-c2ccc(OCCCN=C=O)c(C)c2)ccc1OCCCN=C=O.
What is the InChIKey of 1-(3-isocyanatopropoxy)-4-[4-(3-isocyanatopropoxy)-3-methylphenyl]-2-methylbenzene?
The InChIKey is HBBWIKLYHRAEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-17-13-19(5-7-21(17)27-11-3-9-23-15-25)20-6-8-22(18(2)14-20)28-12-4-10-24-16-26/h5-8,13-14H,3-4,9-12H2,1-2H3.
What are the key properties of 1-(3-isocyanatopropoxy)-4-[4-(3-isocyanatopropoxy)-3-methylphenyl]-2-methylbenzene?
1-(3-isocyanatopropoxy)-4-[4-(3-isocyanatopropoxy)-3-methylphenyl]-2-methylbenzene has a molecular weight of 380.44 g/mol, XLogP of 4.18, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-isocyanatopropoxy)-4-[4-(3-isocyanatopropoxy)-3-methylphenyl]-2-methylbenzene is sourced from PubChem (CID 21297455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).