3-[[(3S,4S)-4-hydroxy-6-quinolin-2-yloxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid

C26H21NO5 — CID 54524670

IUPAC3-[[(3S,4S)-4-hydroxy-6-quinolin-2-yloxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(C[C@H]2COc3ccc(Oc4ccc5ccccc5n4)cc3[C@H]2O)c1
InChIInChI=1S/C26H21NO5/c28-25-19(13-16-4-3-6-18(12-16)26(29)30)15-31-23-10-9-20(14-21(23)25)32-24-11-8-17-5-1-2-7-22(17)27-24/h1-12,14,19,25,28H,13,15H2,(H,29,30)/t19-,25-/m0/s1
InChIKeyYSHGZMKEMUFLOW-DFBJGRDBSA-N
MW427.46 g/mol
LogP5.01
Rot. Bonds5

About 3-[[(3S,4S)-4-hydroxy-6-quinolin-2-yloxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid

3-[[(3S,4S)-4-hydroxy-6-quinolin-2-yloxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid (PubChem CID 54524670) has the molecular formula C26H21NO5 and a molecular weight of 427.46 g/mol. Its IUPAC name is 3-[[(3S,4S)-4-hydroxy-6-quinolin-2-yloxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3S,4S)-4-hydroxy-6-quinolin-2-yloxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid
PubChem CID54524670
Molecular FormulaC26H21NO5
Molecular Weight427.46 g/mol
Exact Mass427.14
IUPAC Name3-[[(3S,4S)-4-hydroxy-6-quinolin-2-yloxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(C[C@H]2COc3ccc(Oc4ccc5ccccc5n4)cc3[C@H]2O)c1
InChIInChI=1S/C26H21NO5/c28-25-19(13-16-4-3-6-18(12-16)26(29)30)15-31-23-10-9-20(14-21(23)25)32-24-11-8-17-5-1-2-7-22(17)27-24/h1-12,14,19,25,28H,13,15H2,(H,29,30)/t19-,25-/m0/s1
InChIKeyYSHGZMKEMUFLOW-DFBJGRDBSA-N
XLogP5.01
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[(3S,4S)-4-hydroxy-6-quinolin-2-yloxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(3S,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid
CID 18647551
3-[[(3R,4R)-4-hydroxy-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid
CID 67591909
5-[[4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid
CID 19600732
(3R,4S)-3-(pyridin-4-ylmethyl)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol
CID 67612915
3-[(3,4-dimethoxyphenyl)methyl]-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol
CID 19600796
methyl 5-[[(3R,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoate
CID 67591695
(3S,4R)-3-(pyridin-2-ylmethyl)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol
CID 57036302
3-benzyl-6-[(6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-2H-chromen-4-ol
CID 19600655
3-propan-2-yl-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol
CID 14422709
3-propan-2-yloxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol
CID 14422695
N-(benzenesulfonyl)-3-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]benzamide
CID 67704718
(3S,4R)-3-pyridin-3-yloxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol
CID 18647516

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,4S)-4-hydroxy-6-quinolin-2-yloxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(3S,4S)-4-hydroxy-6-quinolin-2-yloxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid (CID 54524670) is 3-[[(3S,4S)-4-hydroxy-6-quinolin-2-yloxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3S,4S)-4-hydroxy-6-quinolin-2-yloxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(3S,4S)-4-hydroxy-6-quinolin-2-yloxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid is O=C(O)c1cccc(C[C@H]2COc3ccc(Oc4ccc5ccccc5n4)cc3[C@H]2O)c1.
What is the InChIKey of 3-[[(3S,4S)-4-hydroxy-6-quinolin-2-yloxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid?
The InChIKey is YSHGZMKEMUFLOW-DFBJGRDBSA-N. The full InChI is InChI=1S/C26H21NO5/c28-25-19(13-16-4-3-6-18(12-16)26(29)30)15-31-23-10-9-20(14-21(23)25)32-24-11-8-17-5-1-2-7-22(17)27-24/h1-12,14,19,25,28H,13,15H2,(H,29,30)/t19-,25-/m0/s1.
What are the key properties of 3-[[(3S,4S)-4-hydroxy-6-quinolin-2-yloxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid?
3-[[(3S,4S)-4-hydroxy-6-quinolin-2-yloxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid has a molecular weight of 427.46 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,4S)-4-hydroxy-6-quinolin-2-yloxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid is sourced from PubChem (CID 54524670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).