3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)-3-(4-oxochromen-3-yl)propanamide

C28H25NO7 — CID 154809012

IUPAC3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)-3-(4-oxochromen-3-yl)propanamide
SMILESO=C(CC(c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)NC(CO)Cc1ccccc1
InChIInChI=1S/C28H25NO7/c30-14-18(10-17-6-2-1-3-7-17)29-27(32)12-20(21-11-25-26(13-23(21)31)36-16-35-25)22-15-34-24-9-5-4-8-19(24)28(22)33/h1-9,11,13,15,18,20,30-31H,10,12,14,16H2,(H,29,32)
InChIKeyOZFDFUYLMUXESZ-UHFFFAOYSA-N
MW487.51 g/mol
LogP3.47
Rot. Bonds8

About 3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)-3-(4-oxochromen-3-yl)propanamide

3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)-3-(4-oxochromen-3-yl)propanamide (PubChem CID 154809012) has the molecular formula C28H25NO7 and a molecular weight of 487.51 g/mol. Its IUPAC name is 3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)-3-(4-oxochromen-3-yl)propanamide.

Molecular Properties

Compound Name3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)-3-(4-oxochromen-3-yl)propanamide
PubChem CID154809012
Molecular FormulaC28H25NO7
Molecular Weight487.51 g/mol
Exact Mass487.16
IUPAC Name3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)-3-(4-oxochromen-3-yl)propanamide
SMILESO=C(CC(c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)NC(CO)Cc1ccccc1
InChIInChI=1S/C28H25NO7/c30-14-18(10-17-6-2-1-3-7-17)29-27(32)12-20(21-11-25-26(13-23(21)31)36-16-35-25)22-15-34-24-9-5-4-8-19(24)28(22)33/h1-9,11,13,15,18,20,30-31H,10,12,14,16H2,(H,29,32)
InChIKeyOZFDFUYLMUXESZ-UHFFFAOYSA-N
XLogP3.47
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)-3-(4-oxochromen-3-yl)propanamide?
The IUPAC name of 3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)-3-(4-oxochromen-3-yl)propanamide (CID 154809012) is 3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)-3-(4-oxochromen-3-yl)propanamide.
What is the SMILES notation for 3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)-3-(4-oxochromen-3-yl)propanamide?
The canonical SMILES for 3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)-3-(4-oxochromen-3-yl)propanamide is O=C(CC(c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)NC(CO)Cc1ccccc1.
What is the InChIKey of 3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)-3-(4-oxochromen-3-yl)propanamide?
The InChIKey is OZFDFUYLMUXESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO7/c30-14-18(10-17-6-2-1-3-7-17)29-27(32)12-20(21-11-25-26(13-23(21)31)36-16-35-25)22-15-34-24-9-5-4-8-19(24)28(22)33/h1-9,11,13,15,18,20,30-31H,10,12,14,16H2,(H,29,32).
What are the key properties of 3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)-3-(4-oxochromen-3-yl)propanamide?
3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)-3-(4-oxochromen-3-yl)propanamide has a molecular weight of 487.51 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)-3-(4-oxochromen-3-yl)propanamide is sourced from PubChem (CID 154809012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).