(3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(4-oxochromen-3-yl)propanamide

C28H25NO7 — CID 125428709

IUPAC(3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(4-oxochromen-3-yl)propanamide
SMILESCOc1ccc(CCNC(=O)C[C@H](c2cc3c(cc2O)OCO3)c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C28H25NO7/c1-33-18-8-6-17(7-9-18)10-11-29-27(31)13-20(21-12-25-26(14-23(21)30)36-16-35-25)22-15-34-24-5-3-2-4-19(24)28(22)32/h2-9,12,14-15,20,30H,10-11,13,16H2,1H3,(H,29,31)/t20-/m1/s1
InChIKeyVWOPTGJFDANEDB-HXUWFJFHSA-N
MW487.51 g/mol
LogP4.12
Rot. Bonds8

About (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(4-oxochromen-3-yl)propanamide

(3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(4-oxochromen-3-yl)propanamide (PubChem CID 125428709) has the molecular formula C28H25NO7 and a molecular weight of 487.51 g/mol. Its IUPAC name is (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(4-oxochromen-3-yl)propanamide.

Molecular Properties

Compound Name(3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(4-oxochromen-3-yl)propanamide
PubChem CID125428709
Molecular FormulaC28H25NO7
Molecular Weight487.51 g/mol
Exact Mass487.16
IUPAC Name(3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(4-oxochromen-3-yl)propanamide
SMILESCOc1ccc(CCNC(=O)C[C@H](c2cc3c(cc2O)OCO3)c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C28H25NO7/c1-33-18-8-6-17(7-9-18)10-11-29-27(31)13-20(21-12-25-26(14-23(21)30)36-16-35-25)22-15-34-24-5-3-2-4-19(24)28(22)32/h2-9,12,14-15,20,30H,10-11,13,16H2,1H3,(H,29,31)/t20-/m1/s1
InChIKeyVWOPTGJFDANEDB-HXUWFJFHSA-N
XLogP4.12
TPSA107.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(4-oxochromen-3-yl)propanamide?
The IUPAC name of (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(4-oxochromen-3-yl)propanamide (CID 125428709) is (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(4-oxochromen-3-yl)propanamide.
What is the SMILES notation for (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(4-oxochromen-3-yl)propanamide?
The canonical SMILES for (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(4-oxochromen-3-yl)propanamide is COc1ccc(CCNC(=O)C[C@H](c2cc3c(cc2O)OCO3)c2coc3ccccc3c2=O)cc1.
What is the InChIKey of (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(4-oxochromen-3-yl)propanamide?
The InChIKey is VWOPTGJFDANEDB-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H25NO7/c1-33-18-8-6-17(7-9-18)10-11-29-27(31)13-20(21-12-25-26(14-23(21)30)36-16-35-25)22-15-34-24-5-3-2-4-19(24)28(22)32/h2-9,12,14-15,20,30H,10-11,13,16H2,1H3,(H,29,31)/t20-/m1/s1.
What are the key properties of (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(4-oxochromen-3-yl)propanamide?
(3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(4-oxochromen-3-yl)propanamide has a molecular weight of 487.51 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(4-oxochromen-3-yl)propanamide is sourced from PubChem (CID 125428709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).