3-[(3,4-dimethoxyphenyl)methyl]-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol

C28H27NO5 — CID 19600796

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol
SMILESCOc1ccc(CC2COc3ccc(OCc4ccc5ccccc5n4)cc3C2O)cc1OC
InChIInChI=1S/C28H27NO5/c1-31-26-11-7-18(14-27(26)32-2)13-20-16-34-25-12-10-22(15-23(25)28(20)30)33-17-21-9-8-19-5-3-4-6-24(19)29-21/h3-12,14-15,20,28,30H,13,16-17H2,1-2H3
InChIKeyCJTNTWVKJYPNGQ-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.12
Rot. Bonds7

About 3-[(3,4-dimethoxyphenyl)methyl]-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol

3-[(3,4-dimethoxyphenyl)methyl]-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol (PubChem CID 19600796) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol
PubChem CID19600796
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol
SMILESCOc1ccc(CC2COc3ccc(OCc4ccc5ccccc5n4)cc3C2O)cc1OC
InChIInChI=1S/C28H27NO5/c1-31-26-11-7-18(14-27(26)32-2)13-20-16-34-25-12-10-22(15-23(25)28(20)30)33-17-21-9-8-19-5-3-4-6-24(19)29-21/h3-12,14-15,20,28,30H,13,16-17H2,1-2H3
InChIKeyCJTNTWVKJYPNGQ-UHFFFAOYSA-N
XLogP5.12
TPSA70.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol (CID 19600796) is 3-[(3,4-dimethoxyphenyl)methyl]-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol is COc1ccc(CC2COc3ccc(OCc4ccc5ccccc5n4)cc3C2O)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is CJTNTWVKJYPNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5/c1-31-26-11-7-18(14-27(26)32-2)13-20-16-34-25-12-10-22(15-23(25)28(20)30)33-17-21-9-8-19-5-3-4-6-24(19)29-21/h3-12,14-15,20,28,30H,13,16-17H2,1-2H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol?
3-[(3,4-dimethoxyphenyl)methyl]-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 457.53 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 19600796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).