5-[[4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid

C28H25NO6 — CID 19600732

IUPAC5-[[4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CC2COc3ccc(OCc4ccc5ccccc5n4)cc3C2O)cc1C(=O)O
InChIInChI=1S/C28H25NO6/c1-33-25-10-6-17(13-23(25)28(31)32)12-19-15-35-26-11-9-21(14-22(26)27(19)30)34-16-20-8-7-18-4-2-3-5-24(18)29-20/h2-11,13-14,19,27,30H,12,15-16H2,1H3,(H,31,32)
InChIKeyZUOYKSBDJKVLEA-UHFFFAOYSA-N
MW471.51 g/mol
LogP4.81
Rot. Bonds7

About 5-[[4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid

5-[[4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid (PubChem CID 19600732) has the molecular formula C28H25NO6 and a molecular weight of 471.51 g/mol. Its IUPAC name is 5-[[4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid
PubChem CID19600732
Molecular FormulaC28H25NO6
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Name5-[[4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CC2COc3ccc(OCc4ccc5ccccc5n4)cc3C2O)cc1C(=O)O
InChIInChI=1S/C28H25NO6/c1-33-25-10-6-17(13-23(25)28(31)32)12-19-15-35-26-11-9-21(14-22(26)27(19)30)34-16-20-8-7-18-4-2-3-5-24(18)29-20/h2-11,13-14,19,27,30H,12,15-16H2,1H3,(H,31,32)
InChIKeyZUOYKSBDJKVLEA-UHFFFAOYSA-N
XLogP4.81
TPSA98.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid (CID 19600732) is 5-[[4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid is COc1ccc(CC2COc3ccc(OCc4ccc5ccccc5n4)cc3C2O)cc1C(=O)O.
What is the InChIKey of 5-[[4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid?
The InChIKey is ZUOYKSBDJKVLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO6/c1-33-25-10-6-17(13-23(25)28(31)32)12-19-15-35-26-11-9-21(14-22(26)27(19)30)34-16-20-8-7-18-4-2-3-5-24(18)29-20/h2-11,13-14,19,27,30H,12,15-16H2,1H3,(H,31,32).
What are the key properties of 5-[[4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid?
5-[[4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid has a molecular weight of 471.51 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 19600732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).