1-[2-ethyl-2-[(4-isocyanatophenoxy)methyl]butoxy]-4-isocyanatobenzene

C21H22N2O4 — CID 19860672

IUPAC1-[2-ethyl-2-[(4-isocyanatophenoxy)methyl]butoxy]-4-isocyanatobenzene
SMILESCCC(CC)(COc1ccc(N=C=O)cc1)COc1ccc(N=C=O)cc1
InChIInChI=1S/C21H22N2O4/c1-3-21(4-2,13-26-19-9-5-17(6-10-19)22-15-24)14-27-20-11-7-18(8-12-20)23-16-25/h5-12H,3-4,13-14H2,1-2H3
InChIKeyOHXJIPZRAMQOER-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.89
Rot. Bonds10

About 1-[2-ethyl-2-[(4-isocyanatophenoxy)methyl]butoxy]-4-isocyanatobenzene

1-[2-ethyl-2-[(4-isocyanatophenoxy)methyl]butoxy]-4-isocyanatobenzene (PubChem CID 19860672) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-[2-ethyl-2-[(4-isocyanatophenoxy)methyl]butoxy]-4-isocyanatobenzene.

Molecular Properties

Compound Name1-[2-ethyl-2-[(4-isocyanatophenoxy)methyl]butoxy]-4-isocyanatobenzene
PubChem CID19860672
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name1-[2-ethyl-2-[(4-isocyanatophenoxy)methyl]butoxy]-4-isocyanatobenzene
SMILESCCC(CC)(COc1ccc(N=C=O)cc1)COc1ccc(N=C=O)cc1
InChIInChI=1S/C21H22N2O4/c1-3-21(4-2,13-26-19-9-5-17(6-10-19)22-15-24)14-27-20-11-7-18(8-12-20)23-16-25/h5-12H,3-4,13-14H2,1-2H3
InChIKeyOHXJIPZRAMQOER-UHFFFAOYSA-N
XLogP4.89
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.89
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-2-[(4-isocyanatophenoxy)methyl]butoxy]-4-isocyanatobenzene?
The IUPAC name of 1-[2-ethyl-2-[(4-isocyanatophenoxy)methyl]butoxy]-4-isocyanatobenzene (CID 19860672) is 1-[2-ethyl-2-[(4-isocyanatophenoxy)methyl]butoxy]-4-isocyanatobenzene.
What is the SMILES notation for 1-[2-ethyl-2-[(4-isocyanatophenoxy)methyl]butoxy]-4-isocyanatobenzene?
The canonical SMILES for 1-[2-ethyl-2-[(4-isocyanatophenoxy)methyl]butoxy]-4-isocyanatobenzene is CCC(CC)(COc1ccc(N=C=O)cc1)COc1ccc(N=C=O)cc1.
What is the InChIKey of 1-[2-ethyl-2-[(4-isocyanatophenoxy)methyl]butoxy]-4-isocyanatobenzene?
The InChIKey is OHXJIPZRAMQOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-21(4-2,13-26-19-9-5-17(6-10-19)22-15-24)14-27-20-11-7-18(8-12-20)23-16-25/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of 1-[2-ethyl-2-[(4-isocyanatophenoxy)methyl]butoxy]-4-isocyanatobenzene?
1-[2-ethyl-2-[(4-isocyanatophenoxy)methyl]butoxy]-4-isocyanatobenzene has a molecular weight of 366.42 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-2-[(4-isocyanatophenoxy)methyl]butoxy]-4-isocyanatobenzene is sourced from PubChem (CID 19860672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).