6-(4,4-dimethyl-2,3-dihydrochromen-6-yl)naphthalene-2-carbonyl isocyanate

C23H19NO3 — CID 57047723

IUPAC6-(4,4-dimethyl-2,3-dihydrochromen-6-yl)naphthalene-2-carbonyl isocyanate
SMILESCC1(C)CCOc2ccc(-c3ccc4cc(C(=O)N=C=O)ccc4c3)cc21
InChIInChI=1S/C23H19NO3/c1-23(2)9-10-27-21-8-7-18(13-20(21)23)16-3-4-17-12-19(22(26)24-14-25)6-5-15(17)11-16/h3-8,11-13H,9-10H2,1-2H3
InChIKeyXZTACWZGYKYTRH-UHFFFAOYSA-N
MW357.41 g/mol
LogP5.04
Rot. Bonds2

About 6-(4,4-dimethyl-2,3-dihydrochromen-6-yl)naphthalene-2-carbonyl isocyanate

6-(4,4-dimethyl-2,3-dihydrochromen-6-yl)naphthalene-2-carbonyl isocyanate (PubChem CID 57047723) has the molecular formula C23H19NO3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 6-(4,4-dimethyl-2,3-dihydrochromen-6-yl)naphthalene-2-carbonyl isocyanate.

Molecular Properties

Compound Name6-(4,4-dimethyl-2,3-dihydrochromen-6-yl)naphthalene-2-carbonyl isocyanate
PubChem CID57047723
Molecular FormulaC23H19NO3
Molecular Weight357.41 g/mol
Exact Mass357.14
IUPAC Name6-(4,4-dimethyl-2,3-dihydrochromen-6-yl)naphthalene-2-carbonyl isocyanate
SMILESCC1(C)CCOc2ccc(-c3ccc4cc(C(=O)N=C=O)ccc4c3)cc21
InChIInChI=1S/C23H19NO3/c1-23(2)9-10-27-21-8-7-18(13-20(21)23)16-3-4-17-12-19(22(26)24-14-25)6-5-15(17)11-16/h3-8,11-13H,9-10H2,1-2H3
InChIKeyXZTACWZGYKYTRH-UHFFFAOYSA-N
XLogP5.04
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.41
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4,4-dimethyl-2,3-dihydrochromen-6-yl)naphthalene-2-carbonyl isocyanate?
The IUPAC name of 6-(4,4-dimethyl-2,3-dihydrochromen-6-yl)naphthalene-2-carbonyl isocyanate (CID 57047723) is 6-(4,4-dimethyl-2,3-dihydrochromen-6-yl)naphthalene-2-carbonyl isocyanate.
What is the SMILES notation for 6-(4,4-dimethyl-2,3-dihydrochromen-6-yl)naphthalene-2-carbonyl isocyanate?
The canonical SMILES for 6-(4,4-dimethyl-2,3-dihydrochromen-6-yl)naphthalene-2-carbonyl isocyanate is CC1(C)CCOc2ccc(-c3ccc4cc(C(=O)N=C=O)ccc4c3)cc21.
What is the InChIKey of 6-(4,4-dimethyl-2,3-dihydrochromen-6-yl)naphthalene-2-carbonyl isocyanate?
The InChIKey is XZTACWZGYKYTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3/c1-23(2)9-10-27-21-8-7-18(13-20(21)23)16-3-4-17-12-19(22(26)24-14-25)6-5-15(17)11-16/h3-8,11-13H,9-10H2,1-2H3.
What are the key properties of 6-(4,4-dimethyl-2,3-dihydrochromen-6-yl)naphthalene-2-carbonyl isocyanate?
6-(4,4-dimethyl-2,3-dihydrochromen-6-yl)naphthalene-2-carbonyl isocyanate has a molecular weight of 357.41 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4-dimethyl-2,3-dihydrochromen-6-yl)naphthalene-2-carbonyl isocyanate is sourced from PubChem (CID 57047723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).