(2R)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid

C19H16O5 — CID 906268

IUPAC(2R)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
SMILESCc1c(C)c2ccc(O[C@@H](C(=O)O)c3ccccc3)cc2oc1=O
InChIInChI=1S/C19H16O5/c1-11-12(2)19(22)24-16-10-14(8-9-15(11)16)23-17(18(20)21)13-6-4-3-5-7-13/h3-10,17H,1-2H3,(H,20,21)/t17-/m1/s1
InChIKeyOKVOMJFQVVOHNW-QGZVFWFLSA-N
MW324.33 g/mol
LogP3.61
Rot. Bonds4

About (2R)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid

(2R)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid (PubChem CID 906268) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is (2R)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
PubChem CID906268
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Name(2R)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
SMILESCc1c(C)c2ccc(O[C@@H](C(=O)O)c3ccccc3)cc2oc1=O
InChIInChI=1S/C19H16O5/c1-11-12(2)19(22)24-16-10-14(8-9-15(11)16)23-17(18(20)21)13-6-4-3-5-7-13/h3-10,17H,1-2H3,(H,20,21)/t17-/m1/s1
InChIKeyOKVOMJFQVVOHNW-QGZVFWFLSA-N
XLogP3.61
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.61
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-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 855004
(2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetic acid
CID 2277257
(2S)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-2-phenylacetic acid
CID 705666
methyl (2R)-2-(6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetate
CID 7345331
3-chloro-4-methyl-7-(1-phenylethoxy)chromen-2-one
CID 23936745
(2S,3R)-2-[[(2S)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid
CID 6353597
(2R)-2-(2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 905948
4-methyl-7-(2-oxo-1,2-diphenylethoxy)chromen-2-one
CID 2955979
5-[(R)-carboxy(phenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 801057
2-[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl]oxy-2-phenylacetic acid
CID 22684544
3,4-dimethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 11843295
(2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid
CID 1188203

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid?
The IUPAC name of (2R)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid (CID 906268) is (2R)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid?
The canonical SMILES for (2R)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid is Cc1c(C)c2ccc(O[C@@H](C(=O)O)c3ccccc3)cc2oc1=O.
What is the InChIKey of (2R)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid?
The InChIKey is OKVOMJFQVVOHNW-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H16O5/c1-11-12(2)19(22)24-16-10-14(8-9-15(11)16)23-17(18(20)21)13-6-4-3-5-7-13/h3-10,17H,1-2H3,(H,20,21)/t17-/m1/s1.
What are the key properties of (2R)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid?
(2R)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid has a molecular weight of 324.33 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid is sourced from PubChem (CID 906268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).