2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-3-(4-chlorophenyl)propanoate

C24H19Cl3O5 — CID 160828630

IUPAC2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)C(Cl)Cc1ccc(Cl)cc1.O=C(O)C1(O)c2ccccc2-c2ccc(Cl)cc21
InChIInChI=1S/C14H9ClO3.C10H10Cl2O2/c15-8-5-6-10-9-3-1-2-4-11(9)14(18,13(16)17)12(10)7-8;1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h1-7,18H,(H,16,17);2-5,9H,6H2,1H3
InChIKeySGMWEIQUQROJPM-UHFFFAOYSA-N
MW493.77 g/mol
LogP5.30
Rot. Bonds4

About 2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-3-(4-chlorophenyl)propanoate

2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-3-(4-chlorophenyl)propanoate (PubChem CID 160828630) has the molecular formula C24H19Cl3O5 and a molecular weight of 493.77 g/mol. Its IUPAC name is 2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-3-(4-chlorophenyl)propanoate
PubChem CID160828630
Molecular FormulaC24H19Cl3O5
Molecular Weight493.77 g/mol
Exact Mass492.03
IUPAC Name2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)C(Cl)Cc1ccc(Cl)cc1.O=C(O)C1(O)c2ccccc2-c2ccc(Cl)cc21
InChIInChI=1S/C14H9ClO3.C10H10Cl2O2/c15-8-5-6-10-9-3-1-2-4-11(9)14(18,13(16)17)12(10)7-8;1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h1-7,18H,(H,16,17);2-5,9H,6H2,1H3
InChIKeySGMWEIQUQROJPM-UHFFFAOYSA-N
XLogP5.30
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.77
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-9-hydroxyfluorene-9-carboxylate
CID 23205823
azane;methyl (2R)-2-chloro-3-phenylpropanoate
CID 135340026
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
methyl 2-chloro-3-(4-ethylphenyl)propanoate
CID 79021615
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl 3-(4-bromophenyl)-2-chloropropanoate
CID 79021438
methyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate
CID 54763159
methyl (2R)-2-(chloroamino)-3-(4-chlorophenyl)propanoate
CID 89299505
methyl 2-chloro-3-(4-propylphenyl)propanoate
CID 83194984
methyl (2S)-3-phenyl-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10669760
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate
CID 83194568

Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-3-(4-chlorophenyl)propanoate?
The IUPAC name of 2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-3-(4-chlorophenyl)propanoate (CID 160828630) is 2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for 2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-3-(4-chlorophenyl)propanoate?
The canonical SMILES for 2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-3-(4-chlorophenyl)propanoate is COC(=O)C(Cl)Cc1ccc(Cl)cc1.O=C(O)C1(O)c2ccccc2-c2ccc(Cl)cc21.
What is the InChIKey of 2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-3-(4-chlorophenyl)propanoate?
The InChIKey is SGMWEIQUQROJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClO3.C10H10Cl2O2/c15-8-5-6-10-9-3-1-2-4-11(9)14(18,13(16)17)12(10)7-8;1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h1-7,18H,(H,16,17);2-5,9H,6H2,1H3.
What are the key properties of 2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-3-(4-chlorophenyl)propanoate?
2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-3-(4-chlorophenyl)propanoate has a molecular weight of 493.77 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 160828630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).