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

C27H23NO5 — CID 18647551

IUPAC4-[[(3S,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C[C@H]2COc3ccc(OCc4ccc5ccccc5n4)cc3[C@@H]2O)cc1
InChIInChI=1S/C27H23NO5/c29-26-20(13-17-5-7-19(8-6-17)27(30)31)15-33-25-12-11-22(14-23(25)26)32-16-21-10-9-18-3-1-2-4-24(18)28-21/h1-12,14,20,26,29H,13,15-16H2,(H,30,31)/t20-,26+/m0/s1
InChIKeyVREUOOGOABFJHL-RXFWQSSRSA-N
MW441.48 g/mol
LogP4.80
Rot. Bonds6

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

4-[[(3S,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid (PubChem CID 18647551) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is 4-[[(3S,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3S,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid
PubChem CID18647551
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Name4-[[(3S,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C[C@H]2COc3ccc(OCc4ccc5ccccc5n4)cc3[C@@H]2O)cc1
InChIInChI=1S/C27H23NO5/c29-26-20(13-17-5-7-19(8-6-17)27(30)31)15-33-25-12-11-22(14-23(25)26)32-16-21-10-9-18-3-1-2-4-24(18)28-21/h1-12,14,20,26,29H,13,15-16H2,(H,30,31)/t20-,26+/m0/s1
InChIKeyVREUOOGOABFJHL-RXFWQSSRSA-N
XLogP4.80
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3R,4S)-3-(pyridin-4-ylmethyl)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol
CID 67612915
5-[[4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid
CID 19600732
3-[(3,4-dimethoxyphenyl)methyl]-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol
CID 19600796
(3S,4R)-3-(pyridin-2-ylmethyl)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol
CID 57036302
methyl 5-[[(3R,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoate
CID 67591695
3-[[(3S,4S)-4-hydroxy-6-quinolin-2-yloxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid
CID 54524670
3-propan-2-yl-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol
CID 14422709
3-[[(3R,4R)-4-hydroxy-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid
CID 67591909
3-benzyl-6-[(6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-2H-chromen-4-ol
CID 19600655
3-propan-2-yloxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol
CID 14422695
(3S,4R)-3-pyridin-3-yloxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol
CID 18647516
4-[4-(quinolin-2-ylmethoxy)phenyl]benzoic acid
CID 168875197

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3S,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid (CID 18647551) is 4-[[(3S,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3S,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3S,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid is O=C(O)c1ccc(C[C@H]2COc3ccc(OCc4ccc5ccccc5n4)cc3[C@@H]2O)cc1.
What is the InChIKey of 4-[[(3S,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid?
The InChIKey is VREUOOGOABFJHL-RXFWQSSRSA-N. The full InChI is InChI=1S/C27H23NO5/c29-26-20(13-17-5-7-19(8-6-17)27(30)31)15-33-25-12-11-22(14-23(25)26)32-16-21-10-9-18-3-1-2-4-24(18)28-21/h1-12,14,20,26,29H,13,15-16H2,(H,30,31)/t20-,26+/m0/s1.
What are the key properties of 4-[[(3S,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid?
4-[[(3S,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid has a molecular weight of 441.48 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid is sourced from PubChem (CID 18647551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).