1-(3-methoxyphenyl)-3,4-dihydro-1H-isochromen-6-ol

C16H16O3 — CID 132523813

IUPAC1-(3-methoxyphenyl)-3,4-dihydro-1H-isochromen-6-ol
SMILESCOc1cccc(C2OCCc3cc(O)ccc32)c1
InChIInChI=1S/C16H16O3/c1-18-14-4-2-3-12(10-14)16-15-6-5-13(17)9-11(15)7-8-19-16/h2-6,9-10,16-17H,7-8H2,1H3
InChIKeyIQHZCLLRVKCZOR-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.06
Rot. Bonds2

About 1-(3-methoxyphenyl)-3,4-dihydro-1H-isochromen-6-ol

1-(3-methoxyphenyl)-3,4-dihydro-1H-isochromen-6-ol (PubChem CID 132523813) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3,4-dihydro-1H-isochromen-6-ol.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3,4-dihydro-1H-isochromen-6-ol
PubChem CID132523813
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name1-(3-methoxyphenyl)-3,4-dihydro-1H-isochromen-6-ol
SMILESCOc1cccc(C2OCCc3cc(O)ccc32)c1
InChIInChI=1S/C16H16O3/c1-18-14-4-2-3-12(10-14)16-15-6-5-13(17)9-11(15)7-8-19-16/h2-6,9-10,16-17H,7-8H2,1H3
InChIKeyIQHZCLLRVKCZOR-UHFFFAOYSA-N
XLogP3.06
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3,4-dihydro-1H-isochromen-6-ol?
The IUPAC name of 1-(3-methoxyphenyl)-3,4-dihydro-1H-isochromen-6-ol (CID 132523813) is 1-(3-methoxyphenyl)-3,4-dihydro-1H-isochromen-6-ol.
What is the SMILES notation for 1-(3-methoxyphenyl)-3,4-dihydro-1H-isochromen-6-ol?
The canonical SMILES for 1-(3-methoxyphenyl)-3,4-dihydro-1H-isochromen-6-ol is COc1cccc(C2OCCc3cc(O)ccc32)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3,4-dihydro-1H-isochromen-6-ol?
The InChIKey is IQHZCLLRVKCZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-18-14-4-2-3-12(10-14)16-15-6-5-13(17)9-11(15)7-8-19-16/h2-6,9-10,16-17H,7-8H2,1H3.
What are the key properties of 1-(3-methoxyphenyl)-3,4-dihydro-1H-isochromen-6-ol?
1-(3-methoxyphenyl)-3,4-dihydro-1H-isochromen-6-ol has a molecular weight of 256.30 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3,4-dihydro-1H-isochromen-6-ol is sourced from PubChem (CID 132523813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).