(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate

C18H11Cl2FO4 — CID 7820522

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3c(F)cccc3Cl)c2cc1Cl
InChIInChI=1S/C18H11Cl2FO4/c1-9-5-15-11(7-13(9)20)10(6-16(22)25-15)8-24-18(23)17-12(19)3-2-4-14(17)21/h2-7H,8H2,1H3
InChIKeyHVHYSQQWJUSGRC-UHFFFAOYSA-N
MW381.19 g/mol
LogP4.90
Rot. Bonds3

About (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate (PubChem CID 7820522) has the molecular formula C18H11Cl2FO4 and a molecular weight of 381.19 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate
PubChem CID7820522
Molecular FormulaC18H11Cl2FO4
Molecular Weight381.19 g/mol
Exact Mass380.00
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3c(F)cccc3Cl)c2cc1Cl
InChIInChI=1S/C18H11Cl2FO4/c1-9-5-15-11(7-13(9)20)10(6-16(22)25-15)8-24-18(23)17-12(19)3-2-4-14(17)21/h2-7H,8H2,1H3
InChIKeyHVHYSQQWJUSGRC-UHFFFAOYSA-N
XLogP4.90
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.19
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-fluorobenzoate
CID 8612244
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate
CID 7864171
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549575
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate
CID 7193771
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
CID 7861892
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-chloro-2-methoxybenzoate
CID 7235618
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(2-chloro-6-fluorophenyl)acetate
CID 7718271
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5,6-dichloropyridine-3-carboxylate
CID 8021608
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-(methoxymethyl)benzoate
CID 7587927
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate
CID 7775949
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,6-dichlorobenzoate
CID 2629700

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate (CID 7820522) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate is Cc1cc2oc(=O)cc(COC(=O)c3c(F)cccc3Cl)c2cc1Cl.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate?
The InChIKey is HVHYSQQWJUSGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2FO4/c1-9-5-15-11(7-13(9)20)10(6-16(22)25-15)8-24-18(23)17-12(19)3-2-4-14(17)21/h2-7H,8H2,1H3.
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate has a molecular weight of 381.19 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 7820522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).