2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid

C16H18O5 — CID 3645981

IUPAC2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
SMILESCCCc1c(C)c2ccc(OC(C)C(=O)O)cc2oc1=O
InChIInChI=1S/C16H18O5/c1-4-5-13-9(2)12-7-6-11(20-10(3)15(17)18)8-14(12)21-16(13)19/h6-8,10H,4-5H2,1-3H3,(H,17,18)
InChIKeyMTPBMABINRMNSM-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.91
Rot. Bonds5

About 2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid

2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid (PubChem CID 3645981) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is 2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid.

Molecular Properties

Compound Name2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
PubChem CID3645981
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
SMILESCCCc1c(C)c2ccc(OC(C)C(=O)O)cc2oc1=O
InChIInChI=1S/C16H18O5/c1-4-5-13-9(2)12-7-6-11(20-10(3)15(17)18)8-14(12)21-16(13)19/h6-8,10H,4-5H2,1-3H3,(H,17,18)
InChIKeyMTPBMABINRMNSM-UHFFFAOYSA-N
XLogP2.91
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.91
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

(2R)-2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 701615
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid
CID 725775
2-[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 3842138
(2S)-2-[4-methyl-3-(2-methylpropyl)-2-oxochromen-7-yl]oxypropanoate
CID 6922533
2-[4-methyl-3-(2-methylpropyl)-2-oxochromen-7-yl]oxypropanoate
CID 3706072
(2S)-2-(4-methyl-2-oxo-3-pentylchromen-7-yl)oxybutanoate
CID 7101778
(2S,3R)-2-[[(2S)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid
CID 6353597
2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid
CID 2787139
methyl (2R)-2-[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-yl]oxypropanoate
CID 907412
methyl 2-[4-methyl-2-oxo-7-[(2R)-3-oxobutan-2-yl]oxychromen-3-yl]acetate
CID 906861
ethyl (2S)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxybutanoate
CID 1009323
ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate
CID 146164206

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid?
The IUPAC name of 2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid (CID 3645981) is 2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid.
What is the SMILES notation for 2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid?
The canonical SMILES for 2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid is CCCc1c(C)c2ccc(OC(C)C(=O)O)cc2oc1=O.
What is the InChIKey of 2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid?
The InChIKey is MTPBMABINRMNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-4-5-13-9(2)12-7-6-11(20-10(3)15(17)18)8-14(12)21-16(13)19/h6-8,10H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid?
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid has a molecular weight of 290.31 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid is sourced from PubChem (CID 3645981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).