2-[2-(2,6-dichloroanilino)phenyl]acetic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;2-pyrrolidin-1-ylethanol

C35H37Cl2FN2O5 — CID 135359148

IUPAC2-[2-(2,6-dichloroanilino)phenyl]acetic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;2-pyrrolidin-1-ylethanol
SMILESCC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1.O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.OCCN1CCCC1
InChIInChI=1S/C15H13FO2.C14H11Cl2NO2.C6H13NO/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11;15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;8-6-5-7-3-1-2-4-7/h2-10H,1H3,(H,17,18);1-7,17H,8H2,(H,18,19);8H,1-6H2
InChIKeyYQRPRAJWSLPGKA-UHFFFAOYSA-N
MW655.59 g/mol
LogP8.12
Rot. Bonds9

About 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;2-pyrrolidin-1-ylethanol

2-[2-(2,6-dichloroanilino)phenyl]acetic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;2-pyrrolidin-1-ylethanol (PubChem CID 135359148) has the molecular formula C35H37Cl2FN2O5 and a molecular weight of 655.59 g/mol. Its IUPAC name is 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;2-pyrrolidin-1-ylethanol.

Molecular Properties

Compound Name2-[2-(2,6-dichloroanilino)phenyl]acetic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;2-pyrrolidin-1-ylethanol
PubChem CID135359148
Molecular FormulaC35H37Cl2FN2O5
Molecular Weight655.59 g/mol
Exact Mass654.21
IUPAC Name2-[2-(2,6-dichloroanilino)phenyl]acetic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;2-pyrrolidin-1-ylethanol
SMILESCC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1.O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.OCCN1CCCC1
InChIInChI=1S/C15H13FO2.C14H11Cl2NO2.C6H13NO/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11;15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;8-6-5-7-3-1-2-4-7/h2-10H,1H3,(H,17,18);1-7,17H,8H2,(H,18,19);8H,1-6H2
InChIKeyYQRPRAJWSLPGKA-UHFFFAOYSA-N
XLogP8.12
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.59
LogP ≤ 58.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(3-fluoro-4-phenylphenyl)-6-piperidin-1-ylhexan-3-one
CID 167299178
sodium;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 172995337
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate
CID 68653725
N-[2-(chloromethyl)phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide
CID 11233966
2-[4-(3-chlorophenyl)-3-fluorophenyl]propanoic acid
CID 11572691
1-aminoethanol;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrochloride
CID 86623054
2-(2,3-dimethylanilino)benzoic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid
CID 70388178
strontium;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride
CID 173032882
2-[4-(2,3-dichlorophenyl)-3-fluorophenyl]propanoic acid
CID 67459388
2-(3-fluoro-4-phenylphenyl)propanoyl chloride
CID 11032707
5-chloro-2-(3-fluoro-4-phenylphenyl)hexan-3-one
CID 143928439
(2R)-2-(3-fluoro-4-phenylphenyl)-N-(2-methylphenyl)propanamide
CID 850709

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;2-pyrrolidin-1-ylethanol?
The IUPAC name of 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;2-pyrrolidin-1-ylethanol (CID 135359148) is 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;2-pyrrolidin-1-ylethanol.
What is the SMILES notation for 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;2-pyrrolidin-1-ylethanol?
The canonical SMILES for 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;2-pyrrolidin-1-ylethanol is CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1.O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.OCCN1CCCC1.
What is the InChIKey of 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;2-pyrrolidin-1-ylethanol?
The InChIKey is YQRPRAJWSLPGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO2.C14H11Cl2NO2.C6H13NO/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11;15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;8-6-5-7-3-1-2-4-7/h2-10H,1H3,(H,17,18);1-7,17H,8H2,(H,18,19);8H,1-6H2.
What are the key properties of 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;2-pyrrolidin-1-ylethanol?
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;2-pyrrolidin-1-ylethanol has a molecular weight of 655.59 g/mol, XLogP of 8.12, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;2-pyrrolidin-1-ylethanol is sourced from PubChem (CID 135359148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).