3-[7-[(4-methoxyphenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid

C21H20O6 — CID 2927077

IUPAC3-[7-[(4-methoxyphenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
SMILESCOc1ccc(COc2ccc3c(C)c(CCC(=O)O)c(=O)oc3c2)cc1
InChIInChI=1S/C21H20O6/c1-13-17-8-7-16(26-12-14-3-5-15(25-2)6-4-14)11-19(17)27-21(24)18(13)9-10-20(22)23/h3-8,11H,9-10,12H2,1-2H3,(H,22,23)
InChIKeyMDKUIGQGRBSJLW-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.71
Rot. Bonds7

About 3-[7-[(4-methoxyphenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid

3-[7-[(4-methoxyphenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid (PubChem CID 2927077) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-[7-[(4-methoxyphenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-[(4-methoxyphenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
PubChem CID2927077
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name3-[7-[(4-methoxyphenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
SMILESCOc1ccc(COc2ccc3c(C)c(CCC(=O)O)c(=O)oc3c2)cc1
InChIInChI=1S/C21H20O6/c1-13-17-8-7-16(26-12-14-3-5-15(25-2)6-4-14)11-19(17)27-21(24)18(13)9-10-20(22)23/h3-8,11H,9-10,12H2,1-2H3,(H,22,23)
InChIKeyMDKUIGQGRBSJLW-UHFFFAOYSA-N
XLogP3.71
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-methyl-2-oxo-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-3-yl]propanoic acid
CID 3340544
3-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 135373412
3-[7-[(3-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 1295423
2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid
CID 1304340
4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid
CID 978403
methyl 2-[7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 1307271
3-(4-methoxyphenyl)-4-methyl-7-[(4-methylphenyl)methoxy]chromen-2-one
CID 44963741
7-[(4-chlorophenyl)methoxy]-3-hexyl-4-methylchromen-2-one
CID 2338664
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid
CID 725775
N-methoxy-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-methylpropanamide
CID 51272059
2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 7447692
8-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one
CID 1347567

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(4-methoxyphenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid?
The IUPAC name of 3-[7-[(4-methoxyphenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid (CID 2927077) is 3-[7-[(4-methoxyphenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid.
What is the SMILES notation for 3-[7-[(4-methoxyphenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid?
The canonical SMILES for 3-[7-[(4-methoxyphenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid is COc1ccc(COc2ccc3c(C)c(CCC(=O)O)c(=O)oc3c2)cc1.
What is the InChIKey of 3-[7-[(4-methoxyphenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid?
The InChIKey is MDKUIGQGRBSJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-13-17-8-7-16(26-12-14-3-5-15(25-2)6-4-14)11-19(17)27-21(24)18(13)9-10-20(22)23/h3-8,11H,9-10,12H2,1-2H3,(H,22,23).
What are the key properties of 3-[7-[(4-methoxyphenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid?
3-[7-[(4-methoxyphenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid has a molecular weight of 368.39 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(4-methoxyphenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid is sourced from PubChem (CID 2927077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).