(4,8-dimethyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate

C19H15ClO5 — CID 8781718

IUPAC(4,8-dimethyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
SMILESCc1cc(=O)oc2c(C)c(OC(=O)COc3ccccc3Cl)ccc12
InChIInChI=1S/C19H15ClO5/c1-11-9-17(21)25-19-12(2)15(8-7-13(11)19)24-18(22)10-23-16-6-4-3-5-14(16)20/h3-9H,10H2,1-2H3
InChIKeySXKRNAYIJZZGGH-UHFFFAOYSA-N
MW358.78 g/mol
LogP4.05
Rot. Bonds4

About (4,8-dimethyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate

(4,8-dimethyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate (PubChem CID 8781718) has the molecular formula C19H15ClO5 and a molecular weight of 358.78 g/mol. Its IUPAC name is (4,8-dimethyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate.

Molecular Properties

Compound Name(4,8-dimethyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
PubChem CID8781718
Molecular FormulaC19H15ClO5
Molecular Weight358.78 g/mol
Exact Mass358.06
IUPAC Name(4,8-dimethyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
SMILESCc1cc(=O)oc2c(C)c(OC(=O)COc3ccccc3Cl)ccc12
InChIInChI=1S/C19H15ClO5/c1-11-9-17(21)25-19-12(2)15(8-7-13(11)19)24-18(22)10-23-16-6-4-3-5-14(16)20/h3-9H,10H2,1-2H3
InChIKeySXKRNAYIJZZGGH-UHFFFAOYSA-N
XLogP4.05
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 54.05
H-Bond Donors ≤ 50
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

(4,8-dimethyl-2-oxochromen-7-yl) 2-(4-chloro-3-methylphenoxy)acetate
CID 7917090
(4-methyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
CID 3293400
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetamide
CID 8563812
benzyl 2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 974991
(4,8-dimethyl-2-oxochromen-7-yl) 2-(4-propanoylphenoxy)acetate
CID 7917092
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(1-phenylethyl)acetamide
CID 18202496
(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(3-methylphenoxy)acetate
CID 19172547
N-[1-(3-chlorophenyl)ethyl]-2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetamide
CID 18202507
(4,8-dimethyl-2-oxochromen-7-yl) 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 4903921
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 8563690
(2,3-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 2235068
(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 19172544

Frequently Asked Questions

What is the IUPAC name of (4,8-dimethyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate?
The IUPAC name of (4,8-dimethyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate (CID 8781718) is (4,8-dimethyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate.
What is the SMILES notation for (4,8-dimethyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate?
The canonical SMILES for (4,8-dimethyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate is Cc1cc(=O)oc2c(C)c(OC(=O)COc3ccccc3Cl)ccc12.
What is the InChIKey of (4,8-dimethyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate?
The InChIKey is SXKRNAYIJZZGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO5/c1-11-9-17(21)25-19-12(2)15(8-7-13(11)19)24-18(22)10-23-16-6-4-3-5-14(16)20/h3-9H,10H2,1-2H3.
What are the key properties of (4,8-dimethyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate?
(4,8-dimethyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate has a molecular weight of 358.78 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,8-dimethyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate is sourced from PubChem (CID 8781718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).