2-[(2,6-dichlorophenyl)methylideneamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid

C25H16Cl4N2O2 — CID 150381280

IUPAC2-[(2,6-dichlorophenyl)methylideneamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid
SMILESO=C(O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)/N=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C25H16Cl4N2O2/c26-17-3-1-4-18(27)16(17)13-30-23(25(32)33)12-14-7-9-21-15(11-14)8-10-22(31-21)24-19(28)5-2-6-20(24)29/h1-11,13,23H,12H2,(H,32,33)/b30-13+
InChIKeyGZUHFCZSZXYGPB-VVEOGCPPSA-N
MW518.23 g/mol
LogP7.63
Rot. Bonds6

About 2-[(2,6-dichlorophenyl)methylideneamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid

2-[(2,6-dichlorophenyl)methylideneamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid (PubChem CID 150381280) has the molecular formula C25H16Cl4N2O2 and a molecular weight of 518.23 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylideneamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylideneamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid
PubChem CID150381280
Molecular FormulaC25H16Cl4N2O2
Molecular Weight518.23 g/mol
Exact Mass516.00
IUPAC Name2-[(2,6-dichlorophenyl)methylideneamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid
SMILESO=C(O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)/N=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C25H16Cl4N2O2/c26-17-3-1-4-18(27)16(17)13-30-23(25(32)33)12-14-7-9-21-15(11-14)8-10-22(31-21)24-19(28)5-2-6-20(24)29/h1-11,13,23H,12H2,(H,32,33)/b30-13+
InChIKeyGZUHFCZSZXYGPB-VVEOGCPPSA-N
XLogP7.63
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.23
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;sulfane
CID 161039986
methyl 3-(2,6-dichloroanilino)-2-[[2-(2,6-dichlorophenyl)quinolin-6-yl]methyl]-3-oxopropanoate
CID 69118593
(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3-oxo-7-oxaspiro[3.5]non-1-en-1-yl)amino]propanoic acid
CID 87722212
(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2-piperidin-1-ylbenzoyl)amino]propanoic acid
CID 69118704
methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoate
CID 11999284
tert-butyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate
CID 68593670
3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylbutanoic acid
CID 69130947
(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-[[(1,1-dihydroxythiolan-3-yl)amino]methyl]benzoyl]amino]propanoic acid
CID 69118727
(2S)-2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid
CID 68592571
2-amino-3-(2-phenylquinolin-6-yl)propanoic acid
CID 90896454
(2R)-3-[2-(2,6-dimethoxyphenyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68592486
(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-hydroxyphenyl)methylideneamino]propanoic acid
CID 136867324

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methylideneamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylideneamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid (CID 150381280) is 2-[(2,6-dichlorophenyl)methylideneamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylideneamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylideneamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid is O=C(O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)/N=C/c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylideneamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid?
The InChIKey is GZUHFCZSZXYGPB-VVEOGCPPSA-N. The full InChI is InChI=1S/C25H16Cl4N2O2/c26-17-3-1-4-18(27)16(17)13-30-23(25(32)33)12-14-7-9-21-15(11-14)8-10-22(31-21)24-19(28)5-2-6-20(24)29/h1-11,13,23H,12H2,(H,32,33)/b30-13+.
What are the key properties of 2-[(2,6-dichlorophenyl)methylideneamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid?
2-[(2,6-dichlorophenyl)methylideneamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid has a molecular weight of 518.23 g/mol, XLogP of 7.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylideneamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid is sourced from PubChem (CID 150381280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).