6-(4-isocyanatophenoxy)-2,2-dimethyl-3,4-dihydrochromene

C18H17NO3 — CID 88509714

IUPAC6-(4-isocyanatophenoxy)-2,2-dimethyl-3,4-dihydrochromene
SMILESCC1(C)CCc2cc(Oc3ccc(N=C=O)cc3)ccc2O1
InChIInChI=1S/C18H17NO3/c1-18(2)10-9-13-11-16(7-8-17(13)22-18)21-15-5-3-14(4-6-15)19-12-20/h3-8,11H,9-10H2,1-2H3
InChIKeyQUCXZXKALXLKET-UHFFFAOYSA-N
MW295.34 g/mol
LogP4.55
Rot. Bonds3

About 6-(4-isocyanatophenoxy)-2,2-dimethyl-3,4-dihydrochromene

6-(4-isocyanatophenoxy)-2,2-dimethyl-3,4-dihydrochromene (PubChem CID 88509714) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 6-(4-isocyanatophenoxy)-2,2-dimethyl-3,4-dihydrochromene.

Molecular Properties

Compound Name6-(4-isocyanatophenoxy)-2,2-dimethyl-3,4-dihydrochromene
PubChem CID88509714
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name6-(4-isocyanatophenoxy)-2,2-dimethyl-3,4-dihydrochromene
SMILESCC1(C)CCc2cc(Oc3ccc(N=C=O)cc3)ccc2O1
InChIInChI=1S/C18H17NO3/c1-18(2)10-9-13-11-16(7-8-17(13)22-18)21-15-5-3-14(4-6-15)19-12-20/h3-8,11H,9-10H2,1-2H3
InChIKeyQUCXZXKALXLKET-UHFFFAOYSA-N
XLogP4.55
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-(4-isocyanatophenoxy)-2,2-dimethyl-3,4-dihydrochromene?
The IUPAC name of 6-(4-isocyanatophenoxy)-2,2-dimethyl-3,4-dihydrochromene (CID 88509714) is 6-(4-isocyanatophenoxy)-2,2-dimethyl-3,4-dihydrochromene.
What is the SMILES notation for 6-(4-isocyanatophenoxy)-2,2-dimethyl-3,4-dihydrochromene?
The canonical SMILES for 6-(4-isocyanatophenoxy)-2,2-dimethyl-3,4-dihydrochromene is CC1(C)CCc2cc(Oc3ccc(N=C=O)cc3)ccc2O1.
What is the InChIKey of 6-(4-isocyanatophenoxy)-2,2-dimethyl-3,4-dihydrochromene?
The InChIKey is QUCXZXKALXLKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-18(2)10-9-13-11-16(7-8-17(13)22-18)21-15-5-3-14(4-6-15)19-12-20/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 6-(4-isocyanatophenoxy)-2,2-dimethyl-3,4-dihydrochromene?
6-(4-isocyanatophenoxy)-2,2-dimethyl-3,4-dihydrochromene has a molecular weight of 295.34 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-isocyanatophenoxy)-2,2-dimethyl-3,4-dihydrochromene is sourced from PubChem (CID 88509714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).