(4,8-dimethyl-2-oxochromen-7-yl) 2-(4-chloro-3-methylphenoxy)acetate

C20H17ClO5 — CID 7917090

IUPAC(4,8-dimethyl-2-oxochromen-7-yl) 2-(4-chloro-3-methylphenoxy)acetate
SMILESCc1cc(OCC(=O)Oc2ccc3c(C)cc(=O)oc3c2C)ccc1Cl
InChIInChI=1S/C20H17ClO5/c1-11-9-18(22)26-20-13(3)17(7-5-15(11)20)25-19(23)10-24-14-4-6-16(21)12(2)8-14/h4-9H,10H2,1-3H3
InChIKeyMTHBCMKQJZCXMJ-UHFFFAOYSA-N
MW372.80 g/mol
LogP4.36
Rot. Bonds4

About (4,8-dimethyl-2-oxochromen-7-yl) 2-(4-chloro-3-methylphenoxy)acetate

(4,8-dimethyl-2-oxochromen-7-yl) 2-(4-chloro-3-methylphenoxy)acetate (PubChem CID 7917090) has the molecular formula C20H17ClO5 and a molecular weight of 372.80 g/mol. Its IUPAC name is (4,8-dimethyl-2-oxochromen-7-yl) 2-(4-chloro-3-methylphenoxy)acetate.

Molecular Properties

Compound Name(4,8-dimethyl-2-oxochromen-7-yl) 2-(4-chloro-3-methylphenoxy)acetate
PubChem CID7917090
Molecular FormulaC20H17ClO5
Molecular Weight372.80 g/mol
Exact Mass372.08
IUPAC Name(4,8-dimethyl-2-oxochromen-7-yl) 2-(4-chloro-3-methylphenoxy)acetate
SMILESCc1cc(OCC(=O)Oc2ccc3c(C)cc(=O)oc3c2C)ccc1Cl
InChIInChI=1S/C20H17ClO5/c1-11-9-18(22)26-20-13(3)17(7-5-15(11)20)25-19(23)10-24-14-4-6-16(21)12(2)8-14/h4-9H,10H2,1-3H3
InChIKeyMTHBCMKQJZCXMJ-UHFFFAOYSA-N
XLogP4.36
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.80
LogP ≤ 54.36
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-(2-chlorophenoxy)acetate
CID 8781718
(4,8-dimethyl-2-oxochromen-7-yl) 2-(4-propanoylphenoxy)acetate
CID 7917092
(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 19172544
(2,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 8778362
(3,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 1112325
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(3-methylphenoxy)acetate
CID 19172547
(3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 19167643
(3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9097338
(4-methyl-2-oxochromen-7-yl) 2-(4-chlorophenoxy)acetate
CID 728525
benzyl 2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 974991
(4,8-dimethyl-2-oxochromen-7-yl) 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 4903921

Frequently Asked Questions

What is the IUPAC name of (4,8-dimethyl-2-oxochromen-7-yl) 2-(4-chloro-3-methylphenoxy)acetate?
The IUPAC name of (4,8-dimethyl-2-oxochromen-7-yl) 2-(4-chloro-3-methylphenoxy)acetate (CID 7917090) is (4,8-dimethyl-2-oxochromen-7-yl) 2-(4-chloro-3-methylphenoxy)acetate.
What is the SMILES notation for (4,8-dimethyl-2-oxochromen-7-yl) 2-(4-chloro-3-methylphenoxy)acetate?
The canonical SMILES for (4,8-dimethyl-2-oxochromen-7-yl) 2-(4-chloro-3-methylphenoxy)acetate is Cc1cc(OCC(=O)Oc2ccc3c(C)cc(=O)oc3c2C)ccc1Cl.
What is the InChIKey of (4,8-dimethyl-2-oxochromen-7-yl) 2-(4-chloro-3-methylphenoxy)acetate?
The InChIKey is MTHBCMKQJZCXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO5/c1-11-9-18(22)26-20-13(3)17(7-5-15(11)20)25-19(23)10-24-14-4-6-16(21)12(2)8-14/h4-9H,10H2,1-3H3.
What are the key properties of (4,8-dimethyl-2-oxochromen-7-yl) 2-(4-chloro-3-methylphenoxy)acetate?
(4,8-dimethyl-2-oxochromen-7-yl) 2-(4-chloro-3-methylphenoxy)acetate has a molecular weight of 372.80 g/mol, XLogP of 4.36, 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-(4-chloro-3-methylphenoxy)acetate is sourced from PubChem (CID 7917090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).