methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(3-methoxyphenyl)propanoate

C26H22O7 — CID 97424617

IUPACmethyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(3-methoxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](c1cccc(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C26H22O7/c1-31-17-10-6-9-16(11-17)18(12-23(30)32-2)24-19(27)13-20(28)25-21(29)14-22(33-26(24)25)15-7-4-3-5-8-15/h3-11,13-14,18,27-28H,12H2,1-2H3/t18-/m0/s1
InChIKeyILJWEARXVABSCD-SFHVURJKSA-N
MW446.46 g/mol
LogP4.57
Rot. Bonds6

About methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(3-methoxyphenyl)propanoate

methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(3-methoxyphenyl)propanoate (PubChem CID 97424617) has the molecular formula C26H22O7 and a molecular weight of 446.46 g/mol. Its IUPAC name is methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(3-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(3-methoxyphenyl)propanoate
PubChem CID97424617
Molecular FormulaC26H22O7
Molecular Weight446.46 g/mol
Exact Mass446.14
IUPAC Namemethyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(3-methoxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](c1cccc(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C26H22O7/c1-31-17-10-6-9-16(11-17)18(12-23(30)32-2)24-19(27)13-20(28)25-21(29)14-22(33-26(24)25)15-7-4-3-5-8-15/h3-11,13-14,18,27-28H,12H2,1-2H3/t18-/m0/s1
InChIKeyILJWEARXVABSCD-SFHVURJKSA-N
XLogP4.57
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[3-(difluoromethoxy)phenyl]-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 71828248
methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 97425633
methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 97424497
methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-propan-2-ylphenyl)propanoate
CID 97425368
methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(5-phenylfuran-2-yl)propanoate
CID 97424607
methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97424441
methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoate
CID 97425168
methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate
CID 97424906
methyl (3R)-3-(3-hydroxy-4-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488005
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488937
methyl (3R)-3-pyridin-3-yl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488572
methyl (3R)-3-pyridin-4-yl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488872

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(3-methoxyphenyl)propanoate?
The IUPAC name of methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(3-methoxyphenyl)propanoate (CID 97424617) is methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(3-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(3-methoxyphenyl)propanoate?
The canonical SMILES for methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(3-methoxyphenyl)propanoate is COC(=O)C[C@@H](c1cccc(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12.
What is the InChIKey of methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(3-methoxyphenyl)propanoate?
The InChIKey is ILJWEARXVABSCD-SFHVURJKSA-N. The full InChI is InChI=1S/C26H22O7/c1-31-17-10-6-9-16(11-17)18(12-23(30)32-2)24-19(27)13-20(28)25-21(29)14-22(33-26(24)25)15-7-4-3-5-8-15/h3-11,13-14,18,27-28H,12H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(3-methoxyphenyl)propanoate?
methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(3-methoxyphenyl)propanoate has a molecular weight of 446.46 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(3-methoxyphenyl)propanoate is sourced from PubChem (CID 97424617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).