4-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-1-oxo-7-phenylmethoxy-4H-isochromene-3-carboxylic acid

C26H24O8 — CID 11059648

IUPAC4-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-1-oxo-7-phenylmethoxy-4H-isochromene-3-carboxylic acid
SMILESCOc1cc(C2c3ccc(OCc4ccccc4)cc3C(=O)OC2(O)C(=O)O)cc(OC)c1C
InChIInChI=1S/C26H24O8/c1-15-21(31-2)11-17(12-22(15)32-3)23-19-10-9-18(33-14-16-7-5-4-6-8-16)13-20(19)24(27)34-26(23,30)25(28)29/h4-13,23,30H,14H2,1-3H3,(H,28,29)
InChIKeyNMEIOONOQLXMTJ-UHFFFAOYSA-N
MW464.47 g/mol
LogP3.67
Rot. Bonds7

About 4-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-1-oxo-7-phenylmethoxy-4H-isochromene-3-carboxylic acid

4-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-1-oxo-7-phenylmethoxy-4H-isochromene-3-carboxylic acid (PubChem CID 11059648) has the molecular formula C26H24O8 and a molecular weight of 464.47 g/mol. Its IUPAC name is 4-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-1-oxo-7-phenylmethoxy-4H-isochromene-3-carboxylic acid.

Molecular Properties

Compound Name4-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-1-oxo-7-phenylmethoxy-4H-isochromene-3-carboxylic acid
PubChem CID11059648
Molecular FormulaC26H24O8
Molecular Weight464.47 g/mol
Exact Mass464.15
IUPAC Name4-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-1-oxo-7-phenylmethoxy-4H-isochromene-3-carboxylic acid
SMILESCOc1cc(C2c3ccc(OCc4ccccc4)cc3C(=O)OC2(O)C(=O)O)cc(OC)c1C
InChIInChI=1S/C26H24O8/c1-15-21(31-2)11-17(12-22(15)32-3)23-19-10-9-18(33-14-16-7-5-4-6-8-16)13-20(19)24(27)34-26(23,30)25(28)29/h4-13,23,30H,14H2,1-3H3,(H,28,29)
InChIKeyNMEIOONOQLXMTJ-UHFFFAOYSA-N
XLogP3.67
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 68757706
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3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one
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methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
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(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-8-methoxy-6-methyl-3-phenyl-3a-(4-phenylmethoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid
CID 158186367
ethyl 2-methoxy-4-phenylmethoxybenzoate
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(4bS,5S,9bS,10S)-2,3,7,8-tetramethoxy-5,10-bis(4-phenylmethoxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene
CID 102036173
phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate
CID 88854777
(5S)-5-hydroxy-3,5-dimethyl-4-(2-methyl-4-phenylmethoxyphenyl)furan-2-one
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1-ethyl-2-methoxy-4-phenylmethoxybenzene
CID 130330824
(3R,4S)-3-hydroxy-3-(hydroxymethyl)-1-(3-methoxy-4,5-dimethylphenyl)-4-(4-methyl-3-phenylmethoxyphenyl)azetidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-1-oxo-7-phenylmethoxy-4H-isochromene-3-carboxylic acid?
The IUPAC name of 4-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-1-oxo-7-phenylmethoxy-4H-isochromene-3-carboxylic acid (CID 11059648) is 4-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-1-oxo-7-phenylmethoxy-4H-isochromene-3-carboxylic acid.
What is the SMILES notation for 4-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-1-oxo-7-phenylmethoxy-4H-isochromene-3-carboxylic acid?
The canonical SMILES for 4-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-1-oxo-7-phenylmethoxy-4H-isochromene-3-carboxylic acid is COc1cc(C2c3ccc(OCc4ccccc4)cc3C(=O)OC2(O)C(=O)O)cc(OC)c1C.
What is the InChIKey of 4-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-1-oxo-7-phenylmethoxy-4H-isochromene-3-carboxylic acid?
The InChIKey is NMEIOONOQLXMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O8/c1-15-21(31-2)11-17(12-22(15)32-3)23-19-10-9-18(33-14-16-7-5-4-6-8-16)13-20(19)24(27)34-26(23,30)25(28)29/h4-13,23,30H,14H2,1-3H3,(H,28,29).
What are the key properties of 4-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-1-oxo-7-phenylmethoxy-4H-isochromene-3-carboxylic acid?
4-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-1-oxo-7-phenylmethoxy-4H-isochromene-3-carboxylic acid has a molecular weight of 464.47 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-1-oxo-7-phenylmethoxy-4H-isochromene-3-carboxylic acid is sourced from PubChem (CID 11059648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).