(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide

C29H27NO8 — CID 124890969

IUPAC(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)C[C@H](c2cc(OC)c3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C29H27NO8/c1-34-19-9-7-17(8-10-19)11-12-30-25(31)15-21(18-13-23(35-2)28-24(14-18)36-16-37-28)26-27(32)20-5-3-4-6-22(20)38-29(26)33/h3-10,13-14,21,32H,11-12,15-16H2,1-2H3,(H,30,31)/t21-/m1/s1
InChIKeyDCRMWZMBUXARDC-OAQYLSRUSA-N
MW517.53 g/mol
LogP4.13
Rot. Bonds9

About (3R)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide

(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide (PubChem CID 124890969) has the molecular formula C29H27NO8 and a molecular weight of 517.53 g/mol. Its IUPAC name is (3R)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
PubChem CID124890969
Molecular FormulaC29H27NO8
Molecular Weight517.53 g/mol
Exact Mass517.17
IUPAC Name(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)C[C@H](c2cc(OC)c3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C29H27NO8/c1-34-19-9-7-17(8-10-19)11-12-30-25(31)15-21(18-13-23(35-2)28-24(14-18)36-16-37-28)26-27(32)20-5-3-4-6-22(20)38-29(26)33/h3-10,13-14,21,32H,11-12,15-16H2,1-2H3,(H,30,31)/t21-/m1/s1
InChIKeyDCRMWZMBUXARDC-OAQYLSRUSA-N
XLogP4.13
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 ≤ 54.13
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

(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 124890876
(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
N-[(3,4-dichlorophenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
CID 91973523
(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 124891595
(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 124891255
(3R)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 124891434
3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 91973526
(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
(3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 124891299
(3S)-N-[2-(4-fluorophenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)propanamide
CID 124891519
3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 91973680
(3R)-3-(1,3-benzodioxol-5-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide
CID 124891079

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The IUPAC name of (3R)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide (CID 124890969) is (3R)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide.
What is the SMILES notation for (3R)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The canonical SMILES for (3R)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide is COc1ccc(CCNC(=O)C[C@H](c2cc(OC)c3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)cc1.
What is the InChIKey of (3R)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The InChIKey is DCRMWZMBUXARDC-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H27NO8/c1-34-19-9-7-17(8-10-19)11-12-30-25(31)15-21(18-13-23(35-2)28-24(14-18)36-16-37-28)26-27(32)20-5-3-4-6-22(20)38-29(26)33/h3-10,13-14,21,32H,11-12,15-16H2,1-2H3,(H,30,31)/t21-/m1/s1.
What are the key properties of (3R)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide?
(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide has a molecular weight of 517.53 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 124890969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).