butyl 2-chloro-9-hydroxyfluorene-9-carboxylate

C18H17ClO3 — CID 45357319

IUPACbutyl 2-chloro-9-hydroxyfluorene-9-carboxylate
SMILESCCCCOC(=O)C1(O)c2ccccc2-c2ccc(Cl)cc21
InChIInChI=1S/C18H17ClO3/c1-2-3-10-22-17(20)18(21)15-7-5-4-6-13(15)14-9-8-12(19)11-16(14)18/h4-9,11,21H,2-3,10H2,1H3
InChIKeyWGVIPWXUYZVLLQ-UHFFFAOYSA-N
MW316.78 g/mol
LogP3.90
Rot. Bonds4

About butyl 2-chloro-9-hydroxyfluorene-9-carboxylate

butyl 2-chloro-9-hydroxyfluorene-9-carboxylate (PubChem CID 45357319) has the molecular formula C18H17ClO3 and a molecular weight of 316.78 g/mol. Its IUPAC name is butyl 2-chloro-9-hydroxyfluorene-9-carboxylate.

Molecular Properties

Compound Namebutyl 2-chloro-9-hydroxyfluorene-9-carboxylate
PubChem CID45357319
Molecular FormulaC18H17ClO3
Molecular Weight316.78 g/mol
Exact Mass316.09
IUPAC Namebutyl 2-chloro-9-hydroxyfluorene-9-carboxylate
SMILESCCCCOC(=O)C1(O)c2ccccc2-c2ccc(Cl)cc21
InChIInChI=1S/C18H17ClO3/c1-2-3-10-22-17(20)18(21)15-7-5-4-6-13(15)14-9-8-12(19)11-16(14)18/h4-9,11,21H,2-3,10H2,1H3
InChIKeyWGVIPWXUYZVLLQ-UHFFFAOYSA-N
XLogP3.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 2-chloro-9-hydroxyfluorene-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 2-chloro-9-hydroxyfluorene-9-carboxylate?
The IUPAC name of butyl 2-chloro-9-hydroxyfluorene-9-carboxylate (CID 45357319) is butyl 2-chloro-9-hydroxyfluorene-9-carboxylate.
What is the SMILES notation for butyl 2-chloro-9-hydroxyfluorene-9-carboxylate?
The canonical SMILES for butyl 2-chloro-9-hydroxyfluorene-9-carboxylate is CCCCOC(=O)C1(O)c2ccccc2-c2ccc(Cl)cc21.
What is the InChIKey of butyl 2-chloro-9-hydroxyfluorene-9-carboxylate?
The InChIKey is WGVIPWXUYZVLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO3/c1-2-3-10-22-17(20)18(21)15-7-5-4-6-13(15)14-9-8-12(19)11-16(14)18/h4-9,11,21H,2-3,10H2,1H3.
What are the key properties of butyl 2-chloro-9-hydroxyfluorene-9-carboxylate?
butyl 2-chloro-9-hydroxyfluorene-9-carboxylate has a molecular weight of 316.78 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-chloro-9-hydroxyfluorene-9-carboxylate is sourced from PubChem (CID 45357319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).