2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-9-hydroxyfluorene-9-carboxylate

C29H20Cl2O6 — CID 23205823

IUPAC2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-9-hydroxyfluorene-9-carboxylate
SMILESCOC(=O)C1(O)c2ccccc2-c2ccc(Cl)cc21.O=C(O)C1(O)c2ccccc2-c2ccc(Cl)cc21
InChIInChI=1S/C15H11ClO3.C14H9ClO3/c1-19-14(17)15(18)12-5-3-2-4-10(12)11-7-6-9(16)8-13(11)15;15-8-5-6-10-9-3-1-2-4-11(9)14(18,13(16)17)12(10)7-8/h2-8,18H,1H3;1-7,18H,(H,16,17)
InChIKeyHBCSZTMYHHUYIG-UHFFFAOYSA-N
MW535.38 g/mol
LogP5.37
Rot. Bonds2

About 2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-9-hydroxyfluorene-9-carboxylate

2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-9-hydroxyfluorene-9-carboxylate (PubChem CID 23205823) has the molecular formula C29H20Cl2O6 and a molecular weight of 535.38 g/mol. Its IUPAC name is 2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-9-hydroxyfluorene-9-carboxylate.

Molecular Properties

Compound Name2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-9-hydroxyfluorene-9-carboxylate
PubChem CID23205823
Molecular FormulaC29H20Cl2O6
Molecular Weight535.38 g/mol
Exact Mass534.06
IUPAC Name2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-9-hydroxyfluorene-9-carboxylate
SMILESCOC(=O)C1(O)c2ccccc2-c2ccc(Cl)cc21.O=C(O)C1(O)c2ccccc2-c2ccc(Cl)cc21
InChIInChI=1S/C15H11ClO3.C14H9ClO3/c1-19-14(17)15(18)12-5-3-2-4-10(12)11-7-6-9(16)8-13(11)15;15-8-5-6-10-9-3-1-2-4-11(9)14(18,13(16)17)12(10)7-8/h2-8,18H,1H3;1-7,18H,(H,16,17)
InChIKeyHBCSZTMYHHUYIG-UHFFFAOYSA-N
XLogP5.37
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.38
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-9-hydroxyfluorene-9-carboxylate?
The IUPAC name of 2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-9-hydroxyfluorene-9-carboxylate (CID 23205823) is 2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-9-hydroxyfluorene-9-carboxylate.
What is the SMILES notation for 2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-9-hydroxyfluorene-9-carboxylate?
The canonical SMILES for 2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-9-hydroxyfluorene-9-carboxylate is COC(=O)C1(O)c2ccccc2-c2ccc(Cl)cc21.O=C(O)C1(O)c2ccccc2-c2ccc(Cl)cc21.
What is the InChIKey of 2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-9-hydroxyfluorene-9-carboxylate?
The InChIKey is HBCSZTMYHHUYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO3.C14H9ClO3/c1-19-14(17)15(18)12-5-3-2-4-10(12)11-7-6-9(16)8-13(11)15;15-8-5-6-10-9-3-1-2-4-11(9)14(18,13(16)17)12(10)7-8/h2-8,18H,1H3;1-7,18H,(H,16,17).
What are the key properties of 2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-9-hydroxyfluorene-9-carboxylate?
2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-9-hydroxyfluorene-9-carboxylate has a molecular weight of 535.38 g/mol, XLogP of 5.37, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-9-hydroxyfluorene-9-carboxylate is sourced from PubChem (CID 23205823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).