2-[2-[2,6-dichloro-N-(3-chlorobut-2-enyl)anilino]phenyl]acetic acid

C18H16Cl3NO2 — CID 54370077

IUPAC2-[2-[2,6-dichloro-N-(3-chlorobut-2-enyl)anilino]phenyl]acetic acid
SMILESCC(Cl)=CCN(c1ccccc1CC(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H16Cl3NO2/c1-12(19)9-10-22(18-14(20)6-4-7-15(18)21)16-8-3-2-5-13(16)11-17(23)24/h2-9H,10-11H2,1H3,(H,23,24)
InChIKeyUSOFQWHKFLLGAP-UHFFFAOYSA-N
MW384.69 g/mol
LogP5.90
Rot. Bonds6

About 2-[2-[2,6-dichloro-N-(3-chlorobut-2-enyl)anilino]phenyl]acetic acid

2-[2-[2,6-dichloro-N-(3-chlorobut-2-enyl)anilino]phenyl]acetic acid (PubChem CID 54370077) has the molecular formula C18H16Cl3NO2 and a molecular weight of 384.69 g/mol. Its IUPAC name is 2-[2-[2,6-dichloro-N-(3-chlorobut-2-enyl)anilino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2,6-dichloro-N-(3-chlorobut-2-enyl)anilino]phenyl]acetic acid
PubChem CID54370077
Molecular FormulaC18H16Cl3NO2
Molecular Weight384.69 g/mol
Exact Mass383.02
IUPAC Name2-[2-[2,6-dichloro-N-(3-chlorobut-2-enyl)anilino]phenyl]acetic acid
SMILESCC(Cl)=CCN(c1ccccc1CC(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H16Cl3NO2/c1-12(19)9-10-22(18-14(20)6-4-7-15(18)21)16-8-3-2-5-13(16)11-17(23)24/h2-9H,10-11H2,1H3,(H,23,24)
InChIKeyUSOFQWHKFLLGAP-UHFFFAOYSA-N
XLogP5.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.69
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

magnesium;2-[2-(2,6-dichloro-N-prop-2-enylanilino)phenyl]acetic acid;hydride
CID 173440972
barium(2+);bis(2-[2-(2,6-dichloro-N-prop-2-enylanilino)phenyl]acetate)
CID 88775924
2-[2-(dichloroamino)phenyl]acetic acid
CID 140981743
sodium;2-(2-chlorophenyl)acetic acid;hydride
CID 174699179
2-[(3-chloro-2-fluorophenyl)methyl-ethylamino]acetic acid
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CID 123817311
2-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]phenyl]acetic acid
CID 115462653
2-(3-chloro-2-ethoxyphenyl)acetic acid
CID 75525846
2-(2-chlorophenyl)acetic acid;sulfuric acid
CID 158269272
2-[(2-amino-2-oxoethyl)-[(2-chlorophenyl)methyl]amino]acetic acid
CID 107440102
2-[2-[2-hydroxyethyl(methyl)amino]phenyl]acetic acid
CID 83820596
3-[2-[(2-chlorophenyl)methyl-methylamino]phenyl]prop-2-enoic acid
CID 76903787

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,6-dichloro-N-(3-chlorobut-2-enyl)anilino]phenyl]acetic acid?
The IUPAC name of 2-[2-[2,6-dichloro-N-(3-chlorobut-2-enyl)anilino]phenyl]acetic acid (CID 54370077) is 2-[2-[2,6-dichloro-N-(3-chlorobut-2-enyl)anilino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[2,6-dichloro-N-(3-chlorobut-2-enyl)anilino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[2,6-dichloro-N-(3-chlorobut-2-enyl)anilino]phenyl]acetic acid is CC(Cl)=CCN(c1ccccc1CC(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[2-[2,6-dichloro-N-(3-chlorobut-2-enyl)anilino]phenyl]acetic acid?
The InChIKey is USOFQWHKFLLGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3NO2/c1-12(19)9-10-22(18-14(20)6-4-7-15(18)21)16-8-3-2-5-13(16)11-17(23)24/h2-9H,10-11H2,1H3,(H,23,24).
What are the key properties of 2-[2-[2,6-dichloro-N-(3-chlorobut-2-enyl)anilino]phenyl]acetic acid?
2-[2-[2,6-dichloro-N-(3-chlorobut-2-enyl)anilino]phenyl]acetic acid has a molecular weight of 384.69 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,6-dichloro-N-(3-chlorobut-2-enyl)anilino]phenyl]acetic acid is sourced from PubChem (CID 54370077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).