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

C20H17ClO6 — CID 8631396

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chloro-2,6-dimethylphenoxy)acetate
SMILESCc1cc(Cl)cc(C)c1OCC(=O)OCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C20H17ClO6/c1-11-5-14(21)6-12(2)20(11)26-10-19(24)25-9-13-7-18(23)27-17-8-15(22)3-4-16(13)17/h3-8,22H,9-10H2,1-2H3
InChIKeyBDTMNZSHKJKELK-UHFFFAOYSA-N
MW388.80 g/mol
LogP3.89
Rot. Bonds5

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

(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chloro-2,6-dimethylphenoxy)acetate (PubChem CID 8631396) has the molecular formula C20H17ClO6 and a molecular weight of 388.80 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chloro-2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chloro-2,6-dimethylphenoxy)acetate
PubChem CID8631396
Molecular FormulaC20H17ClO6
Molecular Weight388.80 g/mol
Exact Mass388.07
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chloro-2,6-dimethylphenoxy)acetate
SMILESCc1cc(Cl)cc(C)c1OCC(=O)OCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C20H17ClO6/c1-11-5-14(21)6-12(2)20(11)26-10-19(24)25-9-13-7-18(23)27-17-8-15(22)3-4-16(13)17/h3-8,22H,9-10H2,1-2H3
InChIKeyBDTMNZSHKJKELK-UHFFFAOYSA-N
XLogP3.89
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.80
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate
CID 7981980
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenyl)acetate
CID 7951138
(7-methoxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4857472
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate
CID 7675933
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-ethoxyphenoxy)acetate
CID 7844520
(7-hydroxy-2-oxochromen-4-yl)methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 30793302
(7-hydroxy-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 30793303
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate
CID 3488878
(7-methyl-2-oxochromen-4-yl)methyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414844
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenoxy)acetate
CID 8922777
(7-methoxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenoxy)acetate
CID 5154223
(7-ethyl-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)acetate
CID 7803829

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chloro-2,6-dimethylphenoxy)acetate?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chloro-2,6-dimethylphenoxy)acetate (CID 8631396) is (7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chloro-2,6-dimethylphenoxy)acetate.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chloro-2,6-dimethylphenoxy)acetate?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chloro-2,6-dimethylphenoxy)acetate is Cc1cc(Cl)cc(C)c1OCC(=O)OCc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chloro-2,6-dimethylphenoxy)acetate?
The InChIKey is BDTMNZSHKJKELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO6/c1-11-5-14(21)6-12(2)20(11)26-10-19(24)25-9-13-7-18(23)27-17-8-15(22)3-4-16(13)17/h3-8,22H,9-10H2,1-2H3.
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chloro-2,6-dimethylphenoxy)acetate?
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chloro-2,6-dimethylphenoxy)acetate has a molecular weight of 388.80 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chloro-2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 8631396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).