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

C29H27NO8 — CID 124891079

IUPAC(3R)-3-(1,3-benzodioxol-5-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide
SMILESCCOc1cc(CNC(=O)C[C@H](c2ccc3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)ccc1OC
InChIInChI=1S/C29H27NO8/c1-3-35-24-12-17(8-10-22(24)34-2)15-30-26(31)14-20(18-9-11-23-25(13-18)37-16-36-23)27-28(32)19-6-4-5-7-21(19)38-29(27)33/h4-13,20,32H,3,14-16H2,1-2H3,(H,30,31)/t20-/m1/s1
InChIKeyIEDXXNDFIUTHII-HXUWFJFHSA-N
MW517.53 g/mol
LogP4.47
Rot. Bonds9

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

(3R)-3-(1,3-benzodioxol-5-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide (PubChem CID 124891079) has the molecular formula C29H27NO8 and a molecular weight of 517.53 g/mol. Its IUPAC name is (3R)-3-(1,3-benzodioxol-5-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide.

Molecular Properties

Compound Name(3R)-3-(1,3-benzodioxol-5-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide
PubChem CID124891079
Molecular FormulaC29H27NO8
Molecular Weight517.53 g/mol
Exact Mass517.17
IUPAC Name(3R)-3-(1,3-benzodioxol-5-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide
SMILESCCOc1cc(CNC(=O)C[C@H](c2ccc3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)ccc1OC
InChIInChI=1S/C29H27NO8/c1-3-35-24-12-17(8-10-22(24)34-2)15-30-26(31)14-20(18-9-11-23-25(13-18)37-16-36-23)27-28(32)19-6-4-5-7-21(19)38-29(27)33/h4-13,20,32H,3,14-16H2,1-2H3,(H,30,31)/t20-/m1/s1
InChIKeyIEDXXNDFIUTHII-HXUWFJFHSA-N
XLogP4.47
TPSA116.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 124891595
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
CID 124891148
methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate
CID 99993083
(3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 124891299
N-[(3,4-dichlorophenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
CID 91973523
(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 124890969
3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 91973526
(3S)-N-[2-(4-fluorophenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)propanamide
CID 124891519
(3S)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylindol-3-yl)propanamide
CID 93122532
(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 124891255
(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 124890876
(3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide
CID 124891028

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1,3-benzodioxol-5-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide?
The IUPAC name of (3R)-3-(1,3-benzodioxol-5-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide (CID 124891079) is (3R)-3-(1,3-benzodioxol-5-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide.
What is the SMILES notation for (3R)-3-(1,3-benzodioxol-5-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide?
The canonical SMILES for (3R)-3-(1,3-benzodioxol-5-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide is CCOc1cc(CNC(=O)C[C@H](c2ccc3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)ccc1OC.
What is the InChIKey of (3R)-3-(1,3-benzodioxol-5-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide?
The InChIKey is IEDXXNDFIUTHII-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H27NO8/c1-3-35-24-12-17(8-10-22(24)34-2)15-30-26(31)14-20(18-9-11-23-25(13-18)37-16-36-23)27-28(32)19-6-4-5-7-21(19)38-29(27)33/h4-13,20,32H,3,14-16H2,1-2H3,(H,30,31)/t20-/m1/s1.
What are the key properties of (3R)-3-(1,3-benzodioxol-5-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide?
(3R)-3-(1,3-benzodioxol-5-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide has a molecular weight of 517.53 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1,3-benzodioxol-5-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide is sourced from PubChem (CID 124891079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).