2-ethoxy-7-(4-isocyanatophenoxy)-3,4-dihydro-2H-chromene

C18H17NO4 — CID 88524617

IUPAC2-ethoxy-7-(4-isocyanatophenoxy)-3,4-dihydro-2H-chromene
SMILESCCOC1CCc2ccc(Oc3ccc(N=C=O)cc3)cc2O1
InChIInChI=1S/C18H17NO4/c1-2-21-18-10-4-13-3-7-16(11-17(13)23-18)22-15-8-5-14(6-9-15)19-12-20/h3,5-9,11,18H,2,4,10H2,1H3
InChIKeyLHPHFRUJZKTAEF-UHFFFAOYSA-N
MW311.34 g/mol
LogP4.13
Rot. Bonds5

About 2-ethoxy-7-(4-isocyanatophenoxy)-3,4-dihydro-2H-chromene

2-ethoxy-7-(4-isocyanatophenoxy)-3,4-dihydro-2H-chromene (PubChem CID 88524617) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-ethoxy-7-(4-isocyanatophenoxy)-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name2-ethoxy-7-(4-isocyanatophenoxy)-3,4-dihydro-2H-chromene
PubChem CID88524617
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name2-ethoxy-7-(4-isocyanatophenoxy)-3,4-dihydro-2H-chromene
SMILESCCOC1CCc2ccc(Oc3ccc(N=C=O)cc3)cc2O1
InChIInChI=1S/C18H17NO4/c1-2-21-18-10-4-13-3-7-16(11-17(13)23-18)22-15-8-5-14(6-9-15)19-12-20/h3,5-9,11,18H,2,4,10H2,1H3
InChIKeyLHPHFRUJZKTAEF-UHFFFAOYSA-N
XLogP4.13
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ethoxy-7-(4-isocyanatophenoxy)-3,4-dihydro-2H-chromene?
The IUPAC name of 2-ethoxy-7-(4-isocyanatophenoxy)-3,4-dihydro-2H-chromene (CID 88524617) is 2-ethoxy-7-(4-isocyanatophenoxy)-3,4-dihydro-2H-chromene.
What is the SMILES notation for 2-ethoxy-7-(4-isocyanatophenoxy)-3,4-dihydro-2H-chromene?
The canonical SMILES for 2-ethoxy-7-(4-isocyanatophenoxy)-3,4-dihydro-2H-chromene is CCOC1CCc2ccc(Oc3ccc(N=C=O)cc3)cc2O1.
What is the InChIKey of 2-ethoxy-7-(4-isocyanatophenoxy)-3,4-dihydro-2H-chromene?
The InChIKey is LHPHFRUJZKTAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-2-21-18-10-4-13-3-7-16(11-17(13)23-18)22-15-8-5-14(6-9-15)19-12-20/h3,5-9,11,18H,2,4,10H2,1H3.
What are the key properties of 2-ethoxy-7-(4-isocyanatophenoxy)-3,4-dihydro-2H-chromene?
2-ethoxy-7-(4-isocyanatophenoxy)-3,4-dihydro-2H-chromene has a molecular weight of 311.34 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-7-(4-isocyanatophenoxy)-3,4-dihydro-2H-chromene is sourced from PubChem (CID 88524617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).