(4-methyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate

C18H13ClO5 — CID 3293400

IUPAC(4-methyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
SMILESCc1cc(=O)oc2cc(OC(=O)COc3ccccc3Cl)ccc12
InChIInChI=1S/C18H13ClO5/c1-11-8-17(20)24-16-9-12(6-7-13(11)16)23-18(21)10-22-15-5-3-2-4-14(15)19/h2-9H,10H2,1H3
InChIKeyWYYUYNRRRIBQIT-UHFFFAOYSA-N
MW344.75 g/mol
LogP3.74
Rot. Bonds4

About (4-methyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate

(4-methyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate (PubChem CID 3293400) has the molecular formula C18H13ClO5 and a molecular weight of 344.75 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
PubChem CID3293400
Molecular FormulaC18H13ClO5
Molecular Weight344.75 g/mol
Exact Mass344.05
IUPAC Name(4-methyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
SMILESCc1cc(=O)oc2cc(OC(=O)COc3ccccc3Cl)ccc12
InChIInChI=1S/C18H13ClO5/c1-11-8-17(20)24-16-9-12(6-7-13(11)16)23-18(21)10-22-15-5-3-2-4-14(15)19/h2-9H,10H2,1H3
InChIKeyWYYUYNRRRIBQIT-UHFFFAOYSA-N
XLogP3.74
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 53.74
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

(3,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 1112325
(4-methyl-2-oxochromen-7-yl) 2-(4-chlorophenoxy)acetate
CID 728525
(2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
CID 8921423
(4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate
CID 7727595
(3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9097338
(4-methyl-2-oxochromen-7-yl) 2-(2-chloroanilino)acetate
CID 54771855
(4,8-dimethyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
CID 8781718
(4-phenylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7909541
(2,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 8778362
(4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate
CID 802470
(2,6-dimethoxyphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7934790
(4-methyl-2-oxochromen-7-yl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate
CID 7961684

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate (CID 3293400) is (4-methyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate is Cc1cc(=O)oc2cc(OC(=O)COc3ccccc3Cl)ccc12.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate?
The InChIKey is WYYUYNRRRIBQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO5/c1-11-8-17(20)24-16-9-12(6-7-13(11)16)23-18(21)10-22-15-5-3-2-4-14(15)19/h2-9H,10H2,1H3.
What are the key properties of (4-methyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate?
(4-methyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate has a molecular weight of 344.75 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate is sourced from PubChem (CID 3293400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).