methyl 4-[1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-methoxy-3-oxopropyl]benzoate

C27H22O8 — CID 71826380

IUPACmethyl 4-[1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-methoxy-3-oxopropyl]benzoate
SMILESCOC(=O)CC(c1ccc(C(=O)OC)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12
InChIInChI=1S/C27H22O8/c1-33-23(30)13-20(15-3-5-17(6-4-15)27(32)34-2)24-22(29)12-11-19-25(31)21(14-35-26(19)24)16-7-9-18(28)10-8-16/h3-12,14,20,28-29H,13H2,1-2H3
InChIKeyZWJIOJFGBCWQOP-UHFFFAOYSA-N
MW474.47 g/mol
LogP4.35
Rot. Bonds6

About methyl 4-[1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-methoxy-3-oxopropyl]benzoate

methyl 4-[1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-methoxy-3-oxopropyl]benzoate (PubChem CID 71826380) has the molecular formula C27H22O8 and a molecular weight of 474.47 g/mol. Its IUPAC name is methyl 4-[1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-methoxy-3-oxopropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-methoxy-3-oxopropyl]benzoate
PubChem CID71826380
Molecular FormulaC27H22O8
Molecular Weight474.47 g/mol
Exact Mass474.13
IUPAC Namemethyl 4-[1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-methoxy-3-oxopropyl]benzoate
SMILESCOC(=O)CC(c1ccc(C(=O)OC)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12
InChIInChI=1S/C27H22O8/c1-33-23(30)13-20(15-3-5-17(6-4-15)27(32)34-2)24-22(29)12-11-19-25(31)21(14-35-26(19)24)16-7-9-18(28)10-8-16/h3-12,14,20,28-29H,13H2,1-2H3
InChIKeyZWJIOJFGBCWQOP-UHFFFAOYSA-N
XLogP4.35
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-methoxy-3-oxopropyl]benzoate with MolForge

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Related Compounds

methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-methylphenyl)propanoate
CID 97424024
methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-propan-2-yloxyphenyl)propanoate
CID 97424715
methyl (3R)-3-(3,4-dimethylphenyl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate
CID 97425392
methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate
CID 97424866
methyl (3S)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(2,3,4-trimethoxyphenyl)propanoate
CID 97424179
methyl (3S)-3-[7-methoxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]-3-phenylpropanoate
CID 97045720
methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(4-hydroxyphenyl)propanoate
CID 71826999
methyl 4-[(1R)-3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoate
CID 97264388
7-hydroxy-3-(4-hydroxyphenyl)-8-prop-2-enoxychromen-4-one
CID 10968910
methyl 4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]benzoate
CID 97424070
methyl (3R)-3-(4-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96558771
(3R)-3-[3-(2-fluorophenyl)-7-hydroxy-4-oxochromen-8-yl]-3-pyridin-3-ylpropanoic acid
CID 125122374

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-methoxy-3-oxopropyl]benzoate?
The IUPAC name of methyl 4-[1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-methoxy-3-oxopropyl]benzoate (CID 71826380) is methyl 4-[1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-methoxy-3-oxopropyl]benzoate.
What is the SMILES notation for methyl 4-[1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-methoxy-3-oxopropyl]benzoate?
The canonical SMILES for methyl 4-[1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-methoxy-3-oxopropyl]benzoate is COC(=O)CC(c1ccc(C(=O)OC)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12.
What is the InChIKey of methyl 4-[1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-methoxy-3-oxopropyl]benzoate?
The InChIKey is ZWJIOJFGBCWQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O8/c1-33-23(30)13-20(15-3-5-17(6-4-15)27(32)34-2)24-22(29)12-11-19-25(31)21(14-35-26(19)24)16-7-9-18(28)10-8-16/h3-12,14,20,28-29H,13H2,1-2H3.
What are the key properties of methyl 4-[1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-methoxy-3-oxopropyl]benzoate?
methyl 4-[1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-methoxy-3-oxopropyl]benzoate has a molecular weight of 474.47 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-methoxy-3-oxopropyl]benzoate is sourced from PubChem (CID 71826380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).