methyl 9-hydroxy-6-oxo-10-(2-phenylethyl)benzo[c]chromene-8-carboxylate

C23H18O5 — CID 102039955

IUPACmethyl 9-hydroxy-6-oxo-10-(2-phenylethyl)benzo[c]chromene-8-carboxylate
SMILESCOC(=O)c1cc2c(=O)oc3ccccc3c2c(CCc2ccccc2)c1O
InChIInChI=1S/C23H18O5/c1-27-22(25)18-13-17-20(15-9-5-6-10-19(15)28-23(17)26)16(21(18)24)12-11-14-7-3-2-4-8-14/h2-10,13,24H,11-12H2,1H3
InChIKeyPDFNNYAIZNMSAN-UHFFFAOYSA-N
MW374.39 g/mol
LogP4.22
Rot. Bonds4

About methyl 9-hydroxy-6-oxo-10-(2-phenylethyl)benzo[c]chromene-8-carboxylate

methyl 9-hydroxy-6-oxo-10-(2-phenylethyl)benzo[c]chromene-8-carboxylate (PubChem CID 102039955) has the molecular formula C23H18O5 and a molecular weight of 374.39 g/mol. Its IUPAC name is methyl 9-hydroxy-6-oxo-10-(2-phenylethyl)benzo[c]chromene-8-carboxylate.

Molecular Properties

Compound Namemethyl 9-hydroxy-6-oxo-10-(2-phenylethyl)benzo[c]chromene-8-carboxylate
PubChem CID102039955
Molecular FormulaC23H18O5
Molecular Weight374.39 g/mol
Exact Mass374.12
IUPAC Namemethyl 9-hydroxy-6-oxo-10-(2-phenylethyl)benzo[c]chromene-8-carboxylate
SMILESCOC(=O)c1cc2c(=O)oc3ccccc3c2c(CCc2ccccc2)c1O
InChIInChI=1S/C23H18O5/c1-27-22(25)18-13-17-20(15-9-5-6-10-19(15)28-23(17)26)16(21(18)24)12-11-14-7-3-2-4-8-14/h2-10,13,24H,11-12H2,1H3
InChIKeyPDFNNYAIZNMSAN-UHFFFAOYSA-N
XLogP4.22
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

methyl 10-benzyl-9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate
CID 102039954
methyl 9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate
CID 102039945
methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54690322
2-oxo-4-(2-phenylethyl)chromene-3-carboxylic acid
CID 101228939
methyl 7-hydroxy-10-(2-nitrobenzoyl)-6-oxobenzo[c]chromene-8-carboxylate
CID 71493069
2-[2-(4-hydroxy-3-methoxycarbonylphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid
CID 125428588
methyl 5-fluoro-2-oxochromene-3-carboxylate
CID 166609254
dimethyl dibenzofuran-1,2-dicarboxylate
CID 18366725
3-benzyl-4-hydroxychromen-2-one;ethane
CID 91487265
acetic acid;3-benzyl-4-hydroxychromen-2-one;methane
CID 160553428
CID 172712410
CID 172712410
methyl 2-dibenzofuran-1-yl-5-phenylbenzoate
CID 154647061

Frequently Asked Questions

What is the IUPAC name of methyl 9-hydroxy-6-oxo-10-(2-phenylethyl)benzo[c]chromene-8-carboxylate?
The IUPAC name of methyl 9-hydroxy-6-oxo-10-(2-phenylethyl)benzo[c]chromene-8-carboxylate (CID 102039955) is methyl 9-hydroxy-6-oxo-10-(2-phenylethyl)benzo[c]chromene-8-carboxylate.
What is the SMILES notation for methyl 9-hydroxy-6-oxo-10-(2-phenylethyl)benzo[c]chromene-8-carboxylate?
The canonical SMILES for methyl 9-hydroxy-6-oxo-10-(2-phenylethyl)benzo[c]chromene-8-carboxylate is COC(=O)c1cc2c(=O)oc3ccccc3c2c(CCc2ccccc2)c1O.
What is the InChIKey of methyl 9-hydroxy-6-oxo-10-(2-phenylethyl)benzo[c]chromene-8-carboxylate?
The InChIKey is PDFNNYAIZNMSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O5/c1-27-22(25)18-13-17-20(15-9-5-6-10-19(15)28-23(17)26)16(21(18)24)12-11-14-7-3-2-4-8-14/h2-10,13,24H,11-12H2,1H3.
What are the key properties of methyl 9-hydroxy-6-oxo-10-(2-phenylethyl)benzo[c]chromene-8-carboxylate?
methyl 9-hydroxy-6-oxo-10-(2-phenylethyl)benzo[c]chromene-8-carboxylate has a molecular weight of 374.39 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-hydroxy-6-oxo-10-(2-phenylethyl)benzo[c]chromene-8-carboxylate is sourced from PubChem (CID 102039955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).