(4-ethyl-6-hydroxy-2-oxochromen-7-yl) benzoate

C18H14O5 — CID 176776956

IUPAC(4-ethyl-6-hydroxy-2-oxochromen-7-yl) benzoate
SMILESCCc1cc(=O)oc2cc(OC(=O)c3ccccc3)c(O)cc12
InChIInChI=1S/C18H14O5/c1-2-11-8-17(20)22-15-10-16(14(19)9-13(11)15)23-18(21)12-6-4-3-5-7-12/h3-10,19H,2H2,1H3
InChIKeyYXSHHGYZSYXKIL-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.28
Rot. Bonds3

About (4-ethyl-6-hydroxy-2-oxochromen-7-yl) benzoate

(4-ethyl-6-hydroxy-2-oxochromen-7-yl) benzoate (PubChem CID 176776956) has the molecular formula C18H14O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is (4-ethyl-6-hydroxy-2-oxochromen-7-yl) benzoate.

Molecular Properties

Compound Name(4-ethyl-6-hydroxy-2-oxochromen-7-yl) benzoate
PubChem CID176776956
Molecular FormulaC18H14O5
Molecular Weight310.31 g/mol
Exact Mass310.08
IUPAC Name(4-ethyl-6-hydroxy-2-oxochromen-7-yl) benzoate
SMILESCCc1cc(=O)oc2cc(OC(=O)c3ccccc3)c(O)cc12
InChIInChI=1S/C18H14O5/c1-2-11-8-17(20)22-15-10-16(14(19)9-13(11)15)23-18(21)12-6-4-3-5-7-12/h3-10,19H,2H2,1H3
InChIKeyYXSHHGYZSYXKIL-UHFFFAOYSA-N
XLogP3.28
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-ethyl-7-phenacyloxychromen-2-one
CID 4914995
[3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-5-hydroxy-1-benzofuran-6-yl] benzoate
CID 157451259
4-ethyl-7-hydroxy-6-methoxychromen-2-one
CID 119087961
[4-(hydroxymethyl)-2-oxochromen-7-yl] benzoate
CID 132502490
[3-(3,5-diaminobenzoyl)-5-hydroxy-2-pentyl-1-benzofuran-6-yl] benzoate
CID 153349782
(2,2-dimethyl-8-oxo-10-propylpyrano[2,3-f]chromen-5-yl) benzoate
CID 90677252
6-chloro-4-ethyl-7-phenylmethoxychromen-2-one
CID 886322
(4-ethyl-2-oxochromen-7-yl) 3,5-difluorobenzoate
CID 8879773
(4-ethyl-2-oxochromen-7-yl) 3-nitrobenzoate
CID 7925901
4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-7-ethylchromen-2-one
CID 8858682
(2-benzoyloxy-3-ethyl-5-propan-2-ylphenyl) benzoate
CID 67424979
6-chloro-4-ethyl-7-(1-phenylethoxy)chromen-2-one
CID 2917581

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-6-hydroxy-2-oxochromen-7-yl) benzoate?
The IUPAC name of (4-ethyl-6-hydroxy-2-oxochromen-7-yl) benzoate (CID 176776956) is (4-ethyl-6-hydroxy-2-oxochromen-7-yl) benzoate.
What is the SMILES notation for (4-ethyl-6-hydroxy-2-oxochromen-7-yl) benzoate?
The canonical SMILES for (4-ethyl-6-hydroxy-2-oxochromen-7-yl) benzoate is CCc1cc(=O)oc2cc(OC(=O)c3ccccc3)c(O)cc12.
What is the InChIKey of (4-ethyl-6-hydroxy-2-oxochromen-7-yl) benzoate?
The InChIKey is YXSHHGYZSYXKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5/c1-2-11-8-17(20)22-15-10-16(14(19)9-13(11)15)23-18(21)12-6-4-3-5-7-12/h3-10,19H,2H2,1H3.
What are the key properties of (4-ethyl-6-hydroxy-2-oxochromen-7-yl) benzoate?
(4-ethyl-6-hydroxy-2-oxochromen-7-yl) benzoate has a molecular weight of 310.31 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-6-hydroxy-2-oxochromen-7-yl) benzoate is sourced from PubChem (CID 176776956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).