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

C18H13ClO5 — CID 728525

IUPAC(4-methyl-2-oxochromen-7-yl) 2-(4-chlorophenoxy)acetate
SMILESCc1cc(=O)oc2cc(OC(=O)COc3ccc(Cl)cc3)ccc12
InChIInChI=1S/C18H13ClO5/c1-11-8-17(20)24-16-9-14(6-7-15(11)16)23-18(21)10-22-13-4-2-12(19)3-5-13/h2-9H,10H2,1H3
InChIKeyXRIRQVJYWRRBFQ-UHFFFAOYSA-N
MW344.75 g/mol
LogP3.74
Rot. Bonds4

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

(4-methyl-2-oxochromen-7-yl) 2-(4-chlorophenoxy)acetate (PubChem CID 728525) 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-(4-chlorophenoxy)acetate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) 2-(4-chlorophenoxy)acetate
PubChem CID728525
Molecular FormulaC18H13ClO5
Molecular Weight344.75 g/mol
Exact Mass344.05
IUPAC Name(4-methyl-2-oxochromen-7-yl) 2-(4-chlorophenoxy)acetate
SMILESCc1cc(=O)oc2cc(OC(=O)COc3ccc(Cl)cc3)ccc12
InChIInChI=1S/C18H13ClO5/c1-11-8-17(20)24-16-9-14(6-7-15(11)16)23-18(21)10-22-13-4-2-12(19)3-5-13/h2-9H,10H2,1H3
InChIKeyXRIRQVJYWRRBFQ-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
(3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9097338
(4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate
CID 7727595
(2,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 8778362
(4-methyl-2-oxochromen-7-yl) 2-[4-(3,5-dimethylphenoxy)phenoxy]acetate
CID 18870497
(4-methyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
CID 3293400
(4-acetylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7741120
(4-phenylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7909541
2-(4-chlorophenoxy)-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 2675768
(4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride
CID 21180090
(4-methyl-2-oxochromen-7-yl) 2-(3-acetamidophenoxy)acetate
CID 18870058
(4-methyl-2-oxochromen-6-yl) 2-(4-propan-2-ylphenoxy)acetate
CID 2160960

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) 2-(4-chlorophenoxy)acetate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) 2-(4-chlorophenoxy)acetate (CID 728525) is (4-methyl-2-oxochromen-7-yl) 2-(4-chlorophenoxy)acetate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) 2-(4-chlorophenoxy)acetate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) 2-(4-chlorophenoxy)acetate is Cc1cc(=O)oc2cc(OC(=O)COc3ccc(Cl)cc3)ccc12.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) 2-(4-chlorophenoxy)acetate?
The InChIKey is XRIRQVJYWRRBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO5/c1-11-8-17(20)24-16-9-14(6-7-15(11)16)23-18(21)10-22-13-4-2-12(19)3-5-13/h2-9H,10H2,1H3.
What are the key properties of (4-methyl-2-oxochromen-7-yl) 2-(4-chlorophenoxy)acetate?
(4-methyl-2-oxochromen-7-yl) 2-(4-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-(4-chlorophenoxy)acetate is sourced from PubChem (CID 728525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).