[4-(2,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate

C19H20O3 — CID 58336686

IUPAC[4-(2,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C2Cc3ccc(C)cc3OC2C)cc1
InChIInChI=1S/C19H20O3/c1-12-4-5-16-11-18(13(2)21-19(16)10-12)15-6-8-17(9-7-15)22-14(3)20/h4-10,13,18H,11H2,1-3H3
InChIKeyFDNJVFQGVBPVNT-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.03
Rot. Bonds2

About [4-(2,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate

[4-(2,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate (PubChem CID 58336686) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is [4-(2,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(2,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate
PubChem CID58336686
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name[4-(2,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C2Cc3ccc(C)cc3OC2C)cc1
InChIInChI=1S/C19H20O3/c1-12-4-5-16-11-18(13(2)21-19(16)10-12)15-6-8-17(9-7-15)22-14(3)20/h4-10,13,18H,11H2,1-3H3
InChIKeyFDNJVFQGVBPVNT-UHFFFAOYSA-N
XLogP4.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate?
The IUPAC name of [4-(2,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate (CID 58336686) is [4-(2,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate.
What is the SMILES notation for [4-(2,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate?
The canonical SMILES for [4-(2,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate is CC(=O)Oc1ccc(C2Cc3ccc(C)cc3OC2C)cc1.
What is the InChIKey of [4-(2,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate?
The InChIKey is FDNJVFQGVBPVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3/c1-12-4-5-16-11-18(13(2)21-19(16)10-12)15-6-8-17(9-7-15)22-14(3)20/h4-10,13,18H,11H2,1-3H3.
What are the key properties of [4-(2,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate?
[4-(2,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate has a molecular weight of 296.37 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)phenyl] acetate is sourced from PubChem (CID 58336686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).