3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-8-methoxybenzo[c]chromen-6-one

C25H21NO5 — CID 1289928

IUPAC3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-8-methoxybenzo[c]chromen-6-one
SMILESCOc1ccc2c(c1)c(=O)oc1cc(OCC(=O)N3CCc4ccccc4C3)ccc12
InChIInChI=1S/C25H21NO5/c1-29-18-6-8-20-21-9-7-19(13-23(21)31-25(28)22(20)12-18)30-15-24(27)26-11-10-16-4-2-3-5-17(16)14-26/h2-9,12-13H,10-11,14-15H2,1H3
InChIKeyOPBXSGXOIUKMES-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.92
Rot. Bonds4

About 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-8-methoxybenzo[c]chromen-6-one

3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-8-methoxybenzo[c]chromen-6-one (PubChem CID 1289928) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-8-methoxybenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-8-methoxybenzo[c]chromen-6-one
PubChem CID1289928
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Name3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-8-methoxybenzo[c]chromen-6-one
SMILESCOc1ccc2c(c1)c(=O)oc1cc(OCC(=O)N3CCc4ccccc4C3)ccc12
InChIInChI=1S/C25H21NO5/c1-29-18-6-8-20-21-9-7-19(13-23(21)31-25(28)22(20)12-18)30-15-24(27)26-11-10-16-4-2-3-5-17(16)14-26/h2-9,12-13H,10-11,14-15H2,1H3
InChIKeyOPBXSGXOIUKMES-UHFFFAOYSA-N
XLogP3.92
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'coumarin_A(2)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-8-methoxybenzo[c]chromen-6-one?
The IUPAC name of 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-8-methoxybenzo[c]chromen-6-one (CID 1289928) is 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-8-methoxybenzo[c]chromen-6-one.
What is the SMILES notation for 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-8-methoxybenzo[c]chromen-6-one?
The canonical SMILES for 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-8-methoxybenzo[c]chromen-6-one is COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)N3CCc4ccccc4C3)ccc12.
What is the InChIKey of 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-8-methoxybenzo[c]chromen-6-one?
The InChIKey is OPBXSGXOIUKMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5/c1-29-18-6-8-20-21-9-7-19(13-23(21)31-25(28)22(20)12-18)30-15-24(27)26-11-10-16-4-2-3-5-17(16)14-26/h2-9,12-13H,10-11,14-15H2,1H3.
What are the key properties of 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-8-methoxybenzo[c]chromen-6-one?
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-8-methoxybenzo[c]chromen-6-one has a molecular weight of 415.45 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-8-methoxybenzo[c]chromen-6-one is sourced from PubChem (CID 1289928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).