3-[4-methyl-2-oxo-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-3-yl]propanoic acid

C25H28O5 — CID 3340544

IUPAC3-[4-methyl-2-oxo-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-3-yl]propanoic acid
SMILESCc1c(C)c(C)c(COc2ccc3c(C)c(CCC(=O)O)c(=O)oc3c2)c(C)c1C
InChIInChI=1S/C25H28O5/c1-13-14(2)16(4)22(17(5)15(13)3)12-29-19-7-8-20-18(6)21(9-10-24(26)27)25(28)30-23(20)11-19/h7-8,11H,9-10,12H2,1-6H3,(H,26,27)
InChIKeyJFJPTKMCCOZELF-UHFFFAOYSA-N
MW408.49 g/mol
LogP5.24
Rot. Bonds6

About 3-[4-methyl-2-oxo-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-3-yl]propanoic acid

3-[4-methyl-2-oxo-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-3-yl]propanoic acid (PubChem CID 3340544) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is 3-[4-methyl-2-oxo-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-methyl-2-oxo-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-3-yl]propanoic acid
PubChem CID3340544
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Name3-[4-methyl-2-oxo-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-3-yl]propanoic acid
SMILESCc1c(C)c(C)c(COc2ccc3c(C)c(CCC(=O)O)c(=O)oc3c2)c(C)c1C
InChIInChI=1S/C25H28O5/c1-13-14(2)16(4)22(17(5)15(13)3)12-29-19-7-8-20-18(6)21(9-10-24(26)27)25(28)30-23(20)11-19/h7-8,11H,9-10,12H2,1-6H3,(H,26,27)
InChIKeyJFJPTKMCCOZELF-UHFFFAOYSA-N
XLogP5.24
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[(4-methoxyphenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 2927077
3-[7-[(3-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 1295423
3-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 135373412
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid
CID 725775
3-(7-amino-4-methyl-2-oxochromen-3-yl)propanoic acid
CID 54232330
ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate
CID 907563
5-(7-hydroxy-4-methyl-2-oxochromen-3-yl)pentanoic acid
CID 174692829
2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid
CID 1304340
ethyl 3-[4-methyl-2-oxo-7-(2H-tetrazol-5-ylmethoxy)chromen-3-yl]propanoate
CID 666172
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 3645981
(2R)-2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 701615
ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate
CID 146164206

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-2-oxo-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-3-yl]propanoic acid?
The IUPAC name of 3-[4-methyl-2-oxo-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-3-yl]propanoic acid (CID 3340544) is 3-[4-methyl-2-oxo-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-methyl-2-oxo-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-3-yl]propanoic acid?
The canonical SMILES for 3-[4-methyl-2-oxo-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-3-yl]propanoic acid is Cc1c(C)c(C)c(COc2ccc3c(C)c(CCC(=O)O)c(=O)oc3c2)c(C)c1C.
What is the InChIKey of 3-[4-methyl-2-oxo-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-3-yl]propanoic acid?
The InChIKey is JFJPTKMCCOZELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O5/c1-13-14(2)16(4)22(17(5)15(13)3)12-29-19-7-8-20-18(6)21(9-10-24(26)27)25(28)30-23(20)11-19/h7-8,11H,9-10,12H2,1-6H3,(H,26,27).
What are the key properties of 3-[4-methyl-2-oxo-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-3-yl]propanoic acid?
3-[4-methyl-2-oxo-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-3-yl]propanoic acid has a molecular weight of 408.49 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-2-oxo-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-3-yl]propanoic acid is sourced from PubChem (CID 3340544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).