(2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid

C18H14O5 — CID 855004

IUPAC(2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
SMILESCc1cc(=O)oc2cc(O[C@@H](C(=O)O)c3ccccc3)ccc12
InChIInChI=1S/C18H14O5/c1-11-9-16(19)23-15-10-13(7-8-14(11)15)22-17(18(20)21)12-5-3-2-4-6-12/h2-10,17H,1H3,(H,20,21)/t17-/m1/s1
InChIKeyRDSCEIXRRSASID-QGZVFWFLSA-N
MW310.31 g/mol
LogP3.31
Rot. Bonds4

About (2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid

(2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid (PubChem CID 855004) has the molecular formula C18H14O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is (2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
PubChem CID855004
Molecular FormulaC18H14O5
Molecular Weight310.31 g/mol
Exact Mass310.08
IUPAC Name(2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
SMILESCc1cc(=O)oc2cc(O[C@@H](C(=O)O)c3ccccc3)ccc12
InChIInChI=1S/C18H14O5/c1-11-9-16(19)23-15-10-13(7-8-14(11)15)22-17(18(20)21)12-5-3-2-4-6-12/h2-10,17H,1H3,(H,20,21)/t17-/m1/s1
InChIKeyRDSCEIXRRSASID-QGZVFWFLSA-N
XLogP3.31
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.31
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

4-methyl-7-(2-oxo-1,2-diphenylethoxy)chromen-2-one
CID 2955979
7-benzhydryloxy-4-methylchromen-2-one
CID 59603173
2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid
CID 2787139
(2R)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 906268
(4-methyl-2-oxochromen-7-yl) 2,2-diphenylacetate
CID 983535
7-(2-fluoro-1-phenylethoxy)-4-methylchromen-2-one
CID 164804491
(2R)-2-(2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 905948
2-(4-methyl-2-oxochromen-7-yl)oxybutanoic acid
CID 5006942
(2S)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-2-phenylacetic acid
CID 705666
(2R)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoic acid
CID 928071
(2S)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoic acid
CID 7299769
(2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetic acid
CID 2277257

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid?
The IUPAC name of (2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid (CID 855004) is (2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid?
The canonical SMILES for (2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid is Cc1cc(=O)oc2cc(O[C@@H](C(=O)O)c3ccccc3)ccc12.
What is the InChIKey of (2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid?
The InChIKey is RDSCEIXRRSASID-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H14O5/c1-11-9-16(19)23-15-10-13(7-8-14(11)15)22-17(18(20)21)12-5-3-2-4-6-12/h2-10,17H,1H3,(H,20,21)/t17-/m1/s1.
What are the key properties of (2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid?
(2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid has a molecular weight of 310.31 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid is sourced from PubChem (CID 855004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).