[2,4-bis[(4-isocyanatophenyl)methyl]phenyl] carbamate

C23H17N3O4 — CID 88738460

IUPAC[2,4-bis[(4-isocyanatophenyl)methyl]phenyl] carbamate
SMILESNC(=O)Oc1ccc(Cc2ccc(N=C=O)cc2)cc1Cc1ccc(N=C=O)cc1
InChIInChI=1S/C23H17N3O4/c24-23(29)30-22-10-5-18(11-16-1-6-20(7-2-16)25-14-27)13-19(22)12-17-3-8-21(9-4-17)26-15-28/h1-10,13H,11-12H2,(H2,24,29)
InChIKeyKGARIODQZRZKHR-UHFFFAOYSA-N
MW399.41 g/mol
LogP4.26
Rot. Bonds7

About [2,4-bis[(4-isocyanatophenyl)methyl]phenyl] carbamate

[2,4-bis[(4-isocyanatophenyl)methyl]phenyl] carbamate (PubChem CID 88738460) has the molecular formula C23H17N3O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is [2,4-bis[(4-isocyanatophenyl)methyl]phenyl] carbamate.

Molecular Properties

Compound Name[2,4-bis[(4-isocyanatophenyl)methyl]phenyl] carbamate
PubChem CID88738460
Molecular FormulaC23H17N3O4
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC Name[2,4-bis[(4-isocyanatophenyl)methyl]phenyl] carbamate
SMILESNC(=O)Oc1ccc(Cc2ccc(N=C=O)cc2)cc1Cc1ccc(N=C=O)cc1
InChIInChI=1S/C23H17N3O4/c24-23(29)30-22-10-5-18(11-16-1-6-20(7-2-16)25-14-27)13-19(22)12-17-3-8-21(9-4-17)26-15-28/h1-10,13H,11-12H2,(H2,24,29)
InChIKeyKGARIODQZRZKHR-UHFFFAOYSA-N
XLogP4.26
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [2,4-bis[(4-isocyanatophenyl)methyl]phenyl] carbamate?
The IUPAC name of [2,4-bis[(4-isocyanatophenyl)methyl]phenyl] carbamate (CID 88738460) is [2,4-bis[(4-isocyanatophenyl)methyl]phenyl] carbamate.
What is the SMILES notation for [2,4-bis[(4-isocyanatophenyl)methyl]phenyl] carbamate?
The canonical SMILES for [2,4-bis[(4-isocyanatophenyl)methyl]phenyl] carbamate is NC(=O)Oc1ccc(Cc2ccc(N=C=O)cc2)cc1Cc1ccc(N=C=O)cc1.
What is the InChIKey of [2,4-bis[(4-isocyanatophenyl)methyl]phenyl] carbamate?
The InChIKey is KGARIODQZRZKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4/c24-23(29)30-22-10-5-18(11-16-1-6-20(7-2-16)25-14-27)13-19(22)12-17-3-8-21(9-4-17)26-15-28/h1-10,13H,11-12H2,(H2,24,29).
What are the key properties of [2,4-bis[(4-isocyanatophenyl)methyl]phenyl] carbamate?
[2,4-bis[(4-isocyanatophenyl)methyl]phenyl] carbamate has a molecular weight of 399.41 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis[(4-isocyanatophenyl)methyl]phenyl] carbamate is sourced from PubChem (CID 88738460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).