2-methyl-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxypropanoic acid

C20H18O5 — CID 20991063

IUPAC2-methyl-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxypropanoic acid
SMILESCc1c(OC(C)(C)C(=O)O)ccc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C20H18O5/c1-12-16(25-20(2,3)19(22)23)10-9-14-15(11-17(21)24-18(12)14)13-7-5-4-6-8-13/h4-11H,1-3H3,(H,22,23)
InChIKeyJLHZOXRLQNGGTM-UHFFFAOYSA-N
MW338.36 g/mol
LogP4.01
Rot. Bonds4

About 2-methyl-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxypropanoic acid

2-methyl-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxypropanoic acid (PubChem CID 20991063) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-methyl-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxypropanoic acid.

Molecular Properties

Compound Name2-methyl-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxypropanoic acid
PubChem CID20991063
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name2-methyl-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxypropanoic acid
SMILESCc1c(OC(C)(C)C(=O)O)ccc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C20H18O5/c1-12-16(25-20(2,3)19(22)23)10-9-14-15(11-17(21)24-18(12)14)13-7-5-4-6-8-13/h4-11H,1-3H3,(H,22,23)
InChIKeyJLHZOXRLQNGGTM-UHFFFAOYSA-N
XLogP4.01
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.01
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

(8-methyl-2-oxo-4-phenylchromen-7-yl) benzenesulfonate
CID 2291880
(2R)-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetic acid
CID 978425
(8-methyl-2-oxo-4-phenylchromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3479441
(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 5196804
7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one
CID 4914745
8-methyl-4-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162901540
(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(4-fluorophenyl)prop-2-enoate
CID 4071237
5-methyl-2-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1H-pyrazol-3-one
CID 46933632
(8-methyl-2-oxo-4-phenylchromen-7-yl) 1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 42923081
8-methyl-4-phenyl-7-quinazolin-4-yloxychromen-2-one
CID 24661852
N-[(2R)-2-hydroxy-2-phenylethyl]-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 40825213
N-(2-hydroxy-2-phenylethyl)-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 4838441

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxypropanoic acid?
The IUPAC name of 2-methyl-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxypropanoic acid (CID 20991063) is 2-methyl-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxypropanoic acid.
What is the SMILES notation for 2-methyl-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxypropanoic acid?
The canonical SMILES for 2-methyl-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxypropanoic acid is Cc1c(OC(C)(C)C(=O)O)ccc2c(-c3ccccc3)cc(=O)oc12.
What is the InChIKey of 2-methyl-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxypropanoic acid?
The InChIKey is JLHZOXRLQNGGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-12-16(25-20(2,3)19(22)23)10-9-14-15(11-17(21)24-18(12)14)13-7-5-4-6-8-13/h4-11H,1-3H3,(H,22,23).
What are the key properties of 2-methyl-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxypropanoic acid?
2-methyl-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxypropanoic acid has a molecular weight of 338.36 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxypropanoic acid is sourced from PubChem (CID 20991063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).