(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenyl)acetate

C18H12Cl2O5 — CID 7951138

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenyl)acetate
SMILESO=C(Cc1ccc(Cl)cc1Cl)OCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C18H12Cl2O5/c19-12-2-1-10(15(20)7-12)5-17(22)24-9-11-6-18(23)25-16-8-13(21)3-4-14(11)16/h1-4,6-8,21H,5,9H2
InChIKeyPTUNFNLQYUNBTG-UHFFFAOYSA-N
MW379.20 g/mol
LogP4.09
Rot. Bonds4

About (7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenyl)acetate

(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenyl)acetate (PubChem CID 7951138) has the molecular formula C18H12Cl2O5 and a molecular weight of 379.20 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenyl)acetate.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenyl)acetate
PubChem CID7951138
Molecular FormulaC18H12Cl2O5
Molecular Weight379.20 g/mol
Exact Mass378.01
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenyl)acetate
SMILESO=C(Cc1ccc(Cl)cc1Cl)OCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C18H12Cl2O5/c19-12-2-1-10(15(20)7-12)5-17(22)24-9-11-6-18(23)25-16-8-13(21)3-4-14(11)16/h1-4,6-8,21H,5,9H2
InChIKeyPTUNFNLQYUNBTG-UHFFFAOYSA-N
XLogP4.09
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-chloro-2,6-dimethylphenoxy)acetate
CID 8631396
(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-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate
CID 139011407
(7-methyl-2-oxochromen-4-yl)methyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414844
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
(7-ethyl-2-oxochromen-4-yl)methyl 2-(5-chloro-2-methoxyphenyl)acetate
CID 8615722
(7-methoxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenoxy)acetate
CID 5154223
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate
CID 7675933
(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-3-carboxylate
CID 30402357
(7-acetamido-2-oxochromen-4-yl)methyl 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 46789290
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate
CID 8579219

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenyl)acetate?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenyl)acetate (CID 7951138) is (7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenyl)acetate.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenyl)acetate?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenyl)acetate is O=C(Cc1ccc(Cl)cc1Cl)OCc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenyl)acetate?
The InChIKey is PTUNFNLQYUNBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2O5/c19-12-2-1-10(15(20)7-12)5-17(22)24-9-11-6-18(23)25-16-8-13(21)3-4-14(11)16/h1-4,6-8,21H,5,9H2.
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenyl)acetate?
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenyl)acetate has a molecular weight of 379.20 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenyl)acetate is sourced from PubChem (CID 7951138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).