methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate

C28H26O7 — CID 99992519

IUPACmethyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate
SMILESCOC(=O)C[C@@H](c1ccccc1OCCc1ccc(OC)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C28H26O7/c1-32-19-13-11-18(12-14-19)15-16-34-23-9-5-3-7-20(23)22(17-25(29)33-2)26-27(30)21-8-4-6-10-24(21)35-28(26)31/h3-14,22,30H,15-17H2,1-2H3/t22-/m0/s1
InChIKeyQFNFCHZRSPCNCP-QFIPXVFZSA-N
MW474.51 g/mol
LogP4.82
Rot. Bonds9

About methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate

methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate (PubChem CID 99992519) has the molecular formula C28H26O7 and a molecular weight of 474.51 g/mol. Its IUPAC name is methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate
PubChem CID99992519
Molecular FormulaC28H26O7
Molecular Weight474.51 g/mol
Exact Mass474.17
IUPAC Namemethyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate
SMILESCOC(=O)C[C@@H](c1ccccc1OCCc1ccc(OC)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C28H26O7/c1-32-19-13-11-18(12-14-19)15-16-34-23-9-5-3-7-20(23)22(17-25(29)33-2)26-27(30)21-8-4-6-10-24(21)35-28(26)31/h3-14,22,30H,15-17H2,1-2H3/t22-/m0/s1
InChIKeyQFNFCHZRSPCNCP-QFIPXVFZSA-N
XLogP4.82
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate
CID 71681617
3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid
CID 54687528
(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 124890876
methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3-hydroxyphenyl)propanoate
CID 99984388
3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 91973526
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-phenylmethoxyphenyl)methyl]chromen-2-one
CID 100934836
(3R)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 124891434
N-[(4-hydroxy-2-oxochromen-3-yl)-(2-methoxyphenyl)methyl]acetamide
CID 102027817
4-hydroxy-3-[1-(4-methoxyphenyl)ethyl]chromen-2-one
CID 135015440
3-(4-hydroxy-2-oxochromen-3-yl)-3-naphthalen-1-ylpropanoic acid
CID 87271574
(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 124890969
(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 methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate?
The IUPAC name of methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate (CID 99992519) is methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate.
What is the SMILES notation for methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate?
The canonical SMILES for methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate is COC(=O)C[C@@H](c1ccccc1OCCc1ccc(OC)cc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate?
The InChIKey is QFNFCHZRSPCNCP-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H26O7/c1-32-19-13-11-18(12-14-19)15-16-34-23-9-5-3-7-20(23)22(17-25(29)33-2)26-27(30)21-8-4-6-10-24(21)35-28(26)31/h3-14,22,30H,15-17H2,1-2H3/t22-/m0/s1.
What are the key properties of methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate?
methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate has a molecular weight of 474.51 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate is sourced from PubChem (CID 99992519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).