2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)benzoic acid

C18H18O5 — CID 54125547

IUPAC2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)benzoic acid
SMILESCOc1cc2c(cc1OC)C(c1ccccc1C(=O)O)OCC2
InChIInChI=1S/C18H18O5/c1-21-15-9-11-7-8-23-17(14(11)10-16(15)22-2)12-5-3-4-6-13(12)18(19)20/h3-6,9-10,17H,7-8H2,1-2H3,(H,19,20)
InChIKeyNQRZQYVZDOSQHQ-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.06
Rot. Bonds4

About 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)benzoic acid

2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)benzoic acid (PubChem CID 54125547) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)benzoic acid.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)benzoic acid
PubChem CID54125547
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)benzoic acid
SMILESCOc1cc2c(cc1OC)C(c1ccccc1C(=O)O)OCC2
InChIInChI=1S/C18H18O5/c1-21-15-9-11-7-8-23-17(14(11)10-16(15)22-2)12-5-3-4-6-13(12)18(19)20/h3-6,9-10,17H,7-8H2,1-2H3,(H,19,20)
InChIKeyNQRZQYVZDOSQHQ-UHFFFAOYSA-N
XLogP3.06
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)phenyl]-N-oxidohydroxylamine
CID 163172007
6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isochromene
CID 5306966
4-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylaniline
CID 129364828
4-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)-N,N-dimethylaniline
CID 11551393
3-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]-9-methylcarbazole
CID 7328419
(2-bromophenyl)-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 7660284
(5-chloro-2-methoxyphenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 105094079
methyl 2-(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetate
CID 83985359
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
ethyl 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)acetate
CID 132528258
(1R,3S)-6,7-dimethoxy-3-methyl-1-phenyl-3,4-dihydro-1H-isochromene
CID 129405533
1-(6,7-dimethoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-3,3-dimethylbutan-2-one
CID 135000084

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)benzoic acid?
The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)benzoic acid (CID 54125547) is 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)benzoic acid.
What is the SMILES notation for 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)benzoic acid?
The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)benzoic acid is COc1cc2c(cc1OC)C(c1ccccc1C(=O)O)OCC2.
What is the InChIKey of 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)benzoic acid?
The InChIKey is NQRZQYVZDOSQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-21-15-9-11-7-8-23-17(14(11)10-16(15)22-2)12-5-3-4-6-13(12)18(19)20/h3-6,9-10,17H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)benzoic acid?
2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)benzoic acid has a molecular weight of 314.34 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)benzoic acid is sourced from PubChem (CID 54125547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).