(4-ethyl-2-oxochromen-7-yl) 3,4-dichlorobenzoate

C18H12Cl2O4 — CID 7925911

IUPAC(4-ethyl-2-oxochromen-7-yl) 3,4-dichlorobenzoate
SMILESCCc1cc(=O)oc2cc(OC(=O)c3ccc(Cl)c(Cl)c3)ccc12
InChIInChI=1S/C18H12Cl2O4/c1-2-10-8-17(21)24-16-9-12(4-5-13(10)16)23-18(22)11-3-6-14(19)15(20)7-11/h3-9H,2H2,1H3
InChIKeyKQAXXVLACUJRLG-UHFFFAOYSA-N
MW363.20 g/mol
LogP4.88
Rot. Bonds3

About (4-ethyl-2-oxochromen-7-yl) 3,4-dichlorobenzoate

(4-ethyl-2-oxochromen-7-yl) 3,4-dichlorobenzoate (PubChem CID 7925911) has the molecular formula C18H12Cl2O4 and a molecular weight of 363.20 g/mol. Its IUPAC name is (4-ethyl-2-oxochromen-7-yl) 3,4-dichlorobenzoate.

Molecular Properties

Compound Name(4-ethyl-2-oxochromen-7-yl) 3,4-dichlorobenzoate
PubChem CID7925911
Molecular FormulaC18H12Cl2O4
Molecular Weight363.20 g/mol
Exact Mass362.01
IUPAC Name(4-ethyl-2-oxochromen-7-yl) 3,4-dichlorobenzoate
SMILESCCc1cc(=O)oc2cc(OC(=O)c3ccc(Cl)c(Cl)c3)ccc12
InChIInChI=1S/C18H12Cl2O4/c1-2-10-8-17(21)24-16-9-12(4-5-13(10)16)23-18(22)11-3-6-14(19)15(20)7-11/h3-9H,2H2,1H3
InChIKeyKQAXXVLACUJRLG-UHFFFAOYSA-N
XLogP4.88
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-ethyl-2-oxochromen-7-yl) 6-methylpyridine-3-carboxylate
CID 18149004
(4-ethyl-2-oxochromen-7-yl) 3,5-difluorobenzoate
CID 8879773
(2-oxo-4-propylchromen-7-yl) 5,6-dichloropyridine-3-carboxylate
CID 7750795
(4-ethyl-2-oxochromen-7-yl) 3-nitrobenzoate
CID 7925901
(2-oxo-4-propylchromen-7-yl) 4-fluorobenzoate
CID 7923721
(4-ethyl-2-oxochromen-7-yl) pyrazine-2-carboxylate
CID 18077800
(2-oxo-4-propylchromen-7-yl) 2-chlorobenzoate
CID 2730629
[4-(hydroxymethyl)-2-oxochromen-7-yl] benzoate
CID 132502490
(4-ethyl-2-oxochromen-7-yl) 2-(2-chloro-6-fluorophenyl)acetate
CID 8879823
(4-ethyl-2-oxochromen-7-yl) 2-(2,4-dichlorophenoxy)acetate
CID 7925899
(4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate
CID 836179
(4-ethyl-2-oxochromen-7-yl) 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7925896

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2-oxochromen-7-yl) 3,4-dichlorobenzoate?
The IUPAC name of (4-ethyl-2-oxochromen-7-yl) 3,4-dichlorobenzoate (CID 7925911) is (4-ethyl-2-oxochromen-7-yl) 3,4-dichlorobenzoate.
What is the SMILES notation for (4-ethyl-2-oxochromen-7-yl) 3,4-dichlorobenzoate?
The canonical SMILES for (4-ethyl-2-oxochromen-7-yl) 3,4-dichlorobenzoate is CCc1cc(=O)oc2cc(OC(=O)c3ccc(Cl)c(Cl)c3)ccc12.
What is the InChIKey of (4-ethyl-2-oxochromen-7-yl) 3,4-dichlorobenzoate?
The InChIKey is KQAXXVLACUJRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2O4/c1-2-10-8-17(21)24-16-9-12(4-5-13(10)16)23-18(22)11-3-6-14(19)15(20)7-11/h3-9H,2H2,1H3.
What are the key properties of (4-ethyl-2-oxochromen-7-yl) 3,4-dichlorobenzoate?
(4-ethyl-2-oxochromen-7-yl) 3,4-dichlorobenzoate has a molecular weight of 363.20 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2-oxochromen-7-yl) 3,4-dichlorobenzoate is sourced from PubChem (CID 7925911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).