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

C29H27NO6 — CID 67591695

IUPACmethyl 5-[[(3R,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(C[C@@H]2COc3ccc(OCc4ccc5ccccc5n4)cc3[C@@H]2O)ccc1OC
InChIInChI=1S/C29H27NO6/c1-33-26-11-7-18(14-24(26)29(32)34-2)13-20-16-36-27-12-10-22(15-23(27)28(20)31)35-17-21-9-8-19-5-3-4-6-25(19)30-21/h3-12,14-15,20,28,31H,13,16-17H2,1-2H3/t20-,28-/m1/s1
InChIKeyJMCRDHXFLISLKF-PIIWDFAUSA-N
MW485.54 g/mol
LogP4.89
Rot. Bonds7

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

methyl 5-[[(3R,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoate (PubChem CID 67591695) has the molecular formula C29H27NO6 and a molecular weight of 485.54 g/mol. Its IUPAC name is methyl 5-[[(3R,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[(3R,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoate
PubChem CID67591695
Molecular FormulaC29H27NO6
Molecular Weight485.54 g/mol
Exact Mass485.18
IUPAC Namemethyl 5-[[(3R,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(C[C@@H]2COc3ccc(OCc4ccc5ccccc5n4)cc3[C@@H]2O)ccc1OC
InChIInChI=1S/C29H27NO6/c1-33-26-11-7-18(14-24(26)29(32)34-2)13-20-16-36-27-12-10-22(15-23(27)28(20)31)35-17-21-9-8-19-5-3-4-6-25(19)30-21/h3-12,14-15,20,28,31H,13,16-17H2,1-2H3/t20-,28-/m1/s1
InChIKeyJMCRDHXFLISLKF-PIIWDFAUSA-N
XLogP4.89
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[(3R,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3R,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[(3R,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoate (CID 67591695) is methyl 5-[[(3R,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[(3R,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[(3R,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoate is COC(=O)c1cc(C[C@@H]2COc3ccc(OCc4ccc5ccccc5n4)cc3[C@@H]2O)ccc1OC.
What is the InChIKey of methyl 5-[[(3R,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoate?
The InChIKey is JMCRDHXFLISLKF-PIIWDFAUSA-N. The full InChI is InChI=1S/C29H27NO6/c1-33-26-11-7-18(14-24(26)29(32)34-2)13-20-16-36-27-12-10-22(15-23(27)28(20)31)35-17-21-9-8-19-5-3-4-6-25(19)30-21/h3-12,14-15,20,28,31H,13,16-17H2,1-2H3/t20-,28-/m1/s1.
What are the key properties of methyl 5-[[(3R,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoate?
methyl 5-[[(3R,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoate has a molecular weight of 485.54 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(3R,4R)-4-hydroxy-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoate is sourced from PubChem (CID 67591695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).