(3,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

C18H12Cl2O5 — CID 1112325

IUPAC(3,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)Oc3ccc(Cl)c(Cl)c3)ccc12
InChIInChI=1S/C18H12Cl2O5/c1-10-6-17(21)25-16-8-11(2-4-13(10)16)23-9-18(22)24-12-3-5-14(19)15(20)7-12/h2-8H,9H2,1H3
InChIKeyJRQWNGYLRFVXRO-UHFFFAOYSA-N
MW379.20 g/mol
LogP4.39
Rot. Bonds4

About (3,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

(3,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 1112325) has the molecular formula C18H12Cl2O5 and a molecular weight of 379.20 g/mol. Its IUPAC name is (3,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name(3,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
PubChem CID1112325
Molecular FormulaC18H12Cl2O5
Molecular Weight379.20 g/mol
Exact Mass378.01
IUPAC Name(3,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)Oc3ccc(Cl)c(Cl)c3)ccc12
InChIInChI=1S/C18H12Cl2O5/c1-10-6-17(21)25-16-8-11(2-4-13(10)16)23-9-18(22)24-12-3-5-14(19)15(20)7-12/h2-8H,9H2,1H3
InChIKeyJRQWNGYLRFVXRO-UHFFFAOYSA-N
XLogP4.39
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 54.39
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-methyl-2-oxochromen-7-yl) 2-(4-chlorophenoxy)acetate
CID 728525
(3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9097338
(2,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 8778362
(4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate
CID 7727595
(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
(4-methyl-2-oxochromen-7-yl) 2-(3-acetamidophenoxy)acetate
CID 18870058
(4-methyl-2-oxochromen-7-yl) 2-[4-(3,5-dimethylphenoxy)phenoxy]acetate
CID 18870497
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108
(2-amino-2-oxoethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844229
(2,6-dimethoxyphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7934790

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of (3,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (CID 1112325) is (3,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for (3,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for (3,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is Cc1cc(=O)oc2cc(OCC(=O)Oc3ccc(Cl)c(Cl)c3)ccc12.
What is the InChIKey of (3,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is JRQWNGYLRFVXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2O5/c1-10-6-17(21)25-16-8-11(2-4-13(10)16)23-9-18(22)24-12-3-5-14(19)15(20)7-12/h2-8H,9H2,1H3.
What are the key properties of (3,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
(3,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 379.20 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 1112325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).