methyl 2,7,9,9-tetrachlorofluorene-4-carboxylate

C15H8Cl4O2 — CID 629949

IUPACmethyl 2,7,9,9-tetrachlorofluorene-4-carboxylate
SMILESCOC(=O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1C2(Cl)Cl
InChIInChI=1S/C15H8Cl4O2/c1-21-14(20)10-4-8(17)6-12-13(10)9-3-2-7(16)5-11(9)15(12,18)19/h2-6H,1H3
InChIKeyBBGDQWWZXAXIPH-UHFFFAOYSA-N
MW362.04 g/mol
LogP5.44
Rot. Bonds1

About methyl 2,7,9,9-tetrachlorofluorene-4-carboxylate

methyl 2,7,9,9-tetrachlorofluorene-4-carboxylate (PubChem CID 629949) has the molecular formula C15H8Cl4O2 and a molecular weight of 362.04 g/mol. Its IUPAC name is methyl 2,7,9,9-tetrachlorofluorene-4-carboxylate.

Molecular Properties

Compound Namemethyl 2,7,9,9-tetrachlorofluorene-4-carboxylate
PubChem CID629949
Molecular FormulaC15H8Cl4O2
Molecular Weight362.04 g/mol
Exact Mass359.93
IUPAC Namemethyl 2,7,9,9-tetrachlorofluorene-4-carboxylate
SMILESCOC(=O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1C2(Cl)Cl
InChIInChI=1S/C15H8Cl4O2/c1-21-14(20)10-4-8(17)6-12-13(10)9-3-2-7(16)5-11(9)15(12,18)19/h2-6H,1H3
InChIKeyBBGDQWWZXAXIPH-UHFFFAOYSA-N
XLogP5.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.04
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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methyl 5-chloro-2-trimethylsilylbenzoate
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methyl 3-bromo-2,5-dichlorobenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2,7,9,9-tetrachlorofluorene-4-carboxylate?
The IUPAC name of methyl 2,7,9,9-tetrachlorofluorene-4-carboxylate (CID 629949) is methyl 2,7,9,9-tetrachlorofluorene-4-carboxylate.
What is the SMILES notation for methyl 2,7,9,9-tetrachlorofluorene-4-carboxylate?
The canonical SMILES for methyl 2,7,9,9-tetrachlorofluorene-4-carboxylate is COC(=O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1C2(Cl)Cl.
What is the InChIKey of methyl 2,7,9,9-tetrachlorofluorene-4-carboxylate?
The InChIKey is BBGDQWWZXAXIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl4O2/c1-21-14(20)10-4-8(17)6-12-13(10)9-3-2-7(16)5-11(9)15(12,18)19/h2-6H,1H3.
What are the key properties of methyl 2,7,9,9-tetrachlorofluorene-4-carboxylate?
methyl 2,7,9,9-tetrachlorofluorene-4-carboxylate has a molecular weight of 362.04 g/mol, XLogP of 5.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,7,9,9-tetrachlorofluorene-4-carboxylate is sourced from PubChem (CID 629949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).