(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenoxy)acetate

C21H19ClO5 — CID 8922777

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)cc1C
InChIInChI=1S/C21H19ClO5/c1-12-4-5-16(6-13(12)2)25-11-21(24)26-10-15-8-20(23)27-19-7-14(3)18(22)9-17(15)19/h4-9H,10-11H2,1-3H3
InChIKeyJPKMXEVTLDHMEX-UHFFFAOYSA-N
MW386.83 g/mol
LogP4.49
Rot. Bonds5

About (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenoxy)acetate

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenoxy)acetate (PubChem CID 8922777) has the molecular formula C21H19ClO5 and a molecular weight of 386.83 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenoxy)acetate
PubChem CID8922777
Molecular FormulaC21H19ClO5
Molecular Weight386.83 g/mol
Exact Mass386.09
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)cc1C
InChIInChI=1S/C21H19ClO5/c1-12-4-5-16(6-13(12)2)25-11-21(24)26-10-15-8-20(23)27-19-7-14(3)18(22)9-17(15)19/h4-9H,10-11H2,1-3H3
InChIKeyJPKMXEVTLDHMEX-UHFFFAOYSA-N
XLogP4.49
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.83
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate
CID 7853741
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate
CID 7775949
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-ethoxyacetate
CID 8850704
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate
CID 8914762
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
CID 7861892
4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]benzamide
CID 7931369
(7-methoxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4857472
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-methoxybenzoyl)amino]acetate
CID 8788122
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate
CID 8527160
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 7840609
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-chloro-2-methoxybenzoate
CID 7235618

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenoxy)acetate?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenoxy)acetate (CID 8922777) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenoxy)acetate.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenoxy)acetate?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenoxy)acetate is Cc1ccc(OCC(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)cc1C.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenoxy)acetate?
The InChIKey is JPKMXEVTLDHMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO5/c1-12-4-5-16(6-13(12)2)25-11-21(24)26-10-15-8-20(23)27-19-7-14(3)18(22)9-17(15)19/h4-9H,10-11H2,1-3H3.
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenoxy)acetate?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenoxy)acetate has a molecular weight of 386.83 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenoxy)acetate is sourced from PubChem (CID 8922777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).