(2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid

C23H18O6 — CID 1188203

IUPAC(2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid
SMILESCOc1ccc2c(c1)c(=O)oc1c(C)c(O[C@H](C(=O)O)c3ccccc3)ccc12
InChIInChI=1S/C23H18O6/c1-13-19(28-21(22(24)25)14-6-4-3-5-7-14)11-10-17-16-9-8-15(27-2)12-18(16)23(26)29-20(13)17/h3-12,21H,1-2H3,(H,24,25)/t21-/m0/s1
InChIKeyIJLWGEUHKYAYIS-NRFANRHFSA-N
MW390.39 g/mol
LogP4.47
Rot. Bonds5

About (2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid

(2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid (PubChem CID 1188203) has the molecular formula C23H18O6 and a molecular weight of 390.39 g/mol. Its IUPAC name is (2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid
PubChem CID1188203
Molecular FormulaC23H18O6
Molecular Weight390.39 g/mol
Exact Mass390.11
IUPAC Name(2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid
SMILESCOc1ccc2c(c1)c(=O)oc1c(C)c(O[C@H](C(=O)O)c3ccccc3)ccc12
InChIInChI=1S/C23H18O6/c1-13-19(28-21(22(24)25)14-6-4-3-5-7-14)11-10-17-16-9-8-15(27-2)12-18(16)23(26)29-20(13)17/h3-12,21H,1-2H3,(H,24,25)/t21-/m0/s1
InChIKeyIJLWGEUHKYAYIS-NRFANRHFSA-N
XLogP4.47
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'coumarin_A(2)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid
CID 704611
8-methoxy-4-methyl-3-phenacyloxybenzo[c]chromen-6-one
CID 2185542
(2R)-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetic acid
CID 978425
8-methoxy-3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzo[c]chromen-6-one
CID 1322249
(2R)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 906268
N-(2,6-dimethylphenyl)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 1305633
3-methoxy-4-methylbenzo[c]chromen-6-one
CID 681437
2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid
CID 2906441
(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3801278
(2R)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetate
CID 2277215
ethyl 2-[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy-2-phenylacetate
CID 2955561
2-(4-methoxyphenoxy)-2-phenylacetic acid
CID 13020555

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid?
The IUPAC name of (2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid (CID 1188203) is (2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid?
The canonical SMILES for (2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid is COc1ccc2c(c1)c(=O)oc1c(C)c(O[C@H](C(=O)O)c3ccccc3)ccc12.
What is the InChIKey of (2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid?
The InChIKey is IJLWGEUHKYAYIS-NRFANRHFSA-N. The full InChI is InChI=1S/C23H18O6/c1-13-19(28-21(22(24)25)14-6-4-3-5-7-14)11-10-17-16-9-8-15(27-2)12-18(16)23(26)29-20(13)17/h3-12,21H,1-2H3,(H,24,25)/t21-/m0/s1.
What are the key properties of (2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid?
(2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid has a molecular weight of 390.39 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid is sourced from PubChem (CID 1188203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).