7-(3,4-dihydro-1H-isochromen-1-yl)-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one

C20H22O3 — CID 13275313

IUPAC7-(3,4-dihydro-1H-isochromen-1-yl)-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCOc1cc(C(C)C)ccc(C2OCCc3ccccc32)c1=O
InChIInChI=1S/C20H22O3/c1-13(2)15-8-9-17(19(21)18(12-15)22-3)20-16-7-5-4-6-14(16)10-11-23-20/h4-9,12-13,20H,10-11H2,1-3H3
InChIKeyMKJZTPRCNDXVJZ-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.84
Rot. Bonds3

About 7-(3,4-dihydro-1H-isochromen-1-yl)-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one

7-(3,4-dihydro-1H-isochromen-1-yl)-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 13275313) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is 7-(3,4-dihydro-1H-isochromen-1-yl)-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name7-(3,4-dihydro-1H-isochromen-1-yl)-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID13275313
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name7-(3,4-dihydro-1H-isochromen-1-yl)-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCOc1cc(C(C)C)ccc(C2OCCc3ccccc32)c1=O
InChIInChI=1S/C20H22O3/c1-13(2)15-8-9-17(19(21)18(12-15)22-3)20-16-7-5-4-6-14(16)10-11-23-20/h4-9,12-13,20H,10-11H2,1-3H3
InChIKeyMKJZTPRCNDXVJZ-UHFFFAOYSA-N
XLogP3.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dihydro-1H-isochromen-1-yl)-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 7-(3,4-dihydro-1H-isochromen-1-yl)-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 13275313) is 7-(3,4-dihydro-1H-isochromen-1-yl)-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 7-(3,4-dihydro-1H-isochromen-1-yl)-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 7-(3,4-dihydro-1H-isochromen-1-yl)-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one is COc1cc(C(C)C)ccc(C2OCCc3ccccc32)c1=O.
What is the InChIKey of 7-(3,4-dihydro-1H-isochromen-1-yl)-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is MKJZTPRCNDXVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-13(2)15-8-9-17(19(21)18(12-15)22-3)20-16-7-5-4-6-14(16)10-11-23-20/h4-9,12-13,20H,10-11H2,1-3H3.
What are the key properties of 7-(3,4-dihydro-1H-isochromen-1-yl)-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
7-(3,4-dihydro-1H-isochromen-1-yl)-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 310.39 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dihydro-1H-isochromen-1-yl)-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 13275313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).