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

C22H20O7 — CID 135373412

IUPAC3-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
SMILESCOc1ccc(C(=O)COc2ccc3c(C)c(CCC(=O)O)c(=O)oc3c2)cc1
InChIInChI=1S/C22H20O7/c1-13-17-8-7-16(11-20(17)29-22(26)18(13)9-10-21(24)25)28-12-19(23)14-3-5-15(27-2)6-4-14/h3-8,11H,9-10,12H2,1-2H3,(H,24,25)
InChIKeyHKBPQHCCALQDLC-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.39
Rot. Bonds8

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

3-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid (PubChem CID 135373412) has the molecular formula C22H20O7 and a molecular weight of 396.40 g/mol. Its IUPAC name is 3-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
PubChem CID135373412
Molecular FormulaC22H20O7
Molecular Weight396.40 g/mol
Exact Mass396.12
IUPAC Name3-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
SMILESCOc1ccc(C(=O)COc2ccc3c(C)c(CCC(=O)O)c(=O)oc3c2)cc1
InChIInChI=1S/C22H20O7/c1-13-17-8-7-16(11-20(17)29-22(26)18(13)9-10-21(24)25)28-12-19(23)14-3-5-15(27-2)6-4-14/h3-8,11H,9-10,12H2,1-2H3,(H,24,25)
InChIKeyHKBPQHCCALQDLC-UHFFFAOYSA-N
XLogP3.39
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-methyl-2-oxo-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-3-yl]propanoic acid
CID 3340544
3-ethyl-4-methyl-7-phenacyloxychromen-2-one
CID 879355
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid
CID 725775
3-ethyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 1307332
3-[2-(4-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4617441
ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate
CID 907563
3-bromo-4-methyl-7-phenacyloxychromen-2-one
CID 46197762
3-[7-[(3-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 1295423
N-methoxy-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-methylpropanamide
CID 51272059
3-(7-amino-4-methyl-2-oxochromen-3-yl)propanoic acid
CID 54232330
2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxyacetamide
CID 904599

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid?
The IUPAC name of 3-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid (CID 135373412) is 3-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid.
What is the SMILES notation for 3-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid?
The canonical SMILES for 3-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid is COc1ccc(C(=O)COc2ccc3c(C)c(CCC(=O)O)c(=O)oc3c2)cc1.
What is the InChIKey of 3-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid?
The InChIKey is HKBPQHCCALQDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O7/c1-13-17-8-7-16(11-20(17)29-22(26)18(13)9-10-21(24)25)28-12-19(23)14-3-5-15(27-2)6-4-14/h3-8,11H,9-10,12H2,1-2H3,(H,24,25).
What are the key properties of 3-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid?
3-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid has a molecular weight of 396.40 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid is sourced from PubChem (CID 135373412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).