methyl 2-[3-(2-aminoanilino)-4-(3-chloroanilino)phenyl]benzoate

C26H22ClN3O2 — CID 129200551

IUPACmethyl 2-[3-(2-aminoanilino)-4-(3-chloroanilino)phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(Nc2cccc(Cl)c2)c(Nc2ccccc2N)c1
InChIInChI=1S/C26H22ClN3O2/c1-32-26(31)21-10-3-2-9-20(21)17-13-14-24(29-19-8-6-7-18(27)16-19)25(15-17)30-23-12-5-4-11-22(23)28/h2-16,29-30H,28H2,1H3
InChIKeyHRFCYNLCRPGLBZ-UHFFFAOYSA-N
MW443.93 g/mol
LogP6.86
Rot. Bonds6

About methyl 2-[3-(2-aminoanilino)-4-(3-chloroanilino)phenyl]benzoate

methyl 2-[3-(2-aminoanilino)-4-(3-chloroanilino)phenyl]benzoate (PubChem CID 129200551) has the molecular formula C26H22ClN3O2 and a molecular weight of 443.93 g/mol. Its IUPAC name is methyl 2-[3-(2-aminoanilino)-4-(3-chloroanilino)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(2-aminoanilino)-4-(3-chloroanilino)phenyl]benzoate
PubChem CID129200551
Molecular FormulaC26H22ClN3O2
Molecular Weight443.93 g/mol
Exact Mass443.14
IUPAC Namemethyl 2-[3-(2-aminoanilino)-4-(3-chloroanilino)phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(Nc2cccc(Cl)c2)c(Nc2ccccc2N)c1
InChIInChI=1S/C26H22ClN3O2/c1-32-26(31)21-10-3-2-9-20(21)17-13-14-24(29-19-8-6-7-18(27)16-19)25(15-17)30-23-12-5-4-11-22(23)28/h2-16,29-30H,28H2,1H3
InChIKeyHRFCYNLCRPGLBZ-UHFFFAOYSA-N
XLogP6.86
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.93
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-chloroanilino)benzoate
CID 70679381
methyl 2-amino-5-(3-chloroanilino)pyridine-4-carboxylate
CID 114194731
methyl 2-amino-3-(2,4-dichloroanilino)benzoate
CID 115544295
ethyl 3-amino-4-(3-chloroanilino)benzoate
CID 61307975
methyl 4-(2-aminoanilino)benzoate
CID 68667054
methyl 2-[4-[2-chloro-4-(2-propan-2-ylphenyl)anilino]anilino]benzoate
CID 155133609
methyl 2-amino-3-(4-chloro-2-fluoroanilino)benzoate
CID 115545244
2-amino-3-(3-chloroanilino)benzamide
CID 113332446
methyl 2-amino-3-(2-bromo-4-chloroanilino)benzoate
CID 115546690
methyl 2-[[6-[(3-chlorophenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109128709
propan-2-yl 5-amino-2-(3-chloroanilino)benzoate
CID 100645280
methyl 2-triphenylen-2-ylbenzoate
CID 142724319

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-aminoanilino)-4-(3-chloroanilino)phenyl]benzoate?
The IUPAC name of methyl 2-[3-(2-aminoanilino)-4-(3-chloroanilino)phenyl]benzoate (CID 129200551) is methyl 2-[3-(2-aminoanilino)-4-(3-chloroanilino)phenyl]benzoate.
What is the SMILES notation for methyl 2-[3-(2-aminoanilino)-4-(3-chloroanilino)phenyl]benzoate?
The canonical SMILES for methyl 2-[3-(2-aminoanilino)-4-(3-chloroanilino)phenyl]benzoate is COC(=O)c1ccccc1-c1ccc(Nc2cccc(Cl)c2)c(Nc2ccccc2N)c1.
What is the InChIKey of methyl 2-[3-(2-aminoanilino)-4-(3-chloroanilino)phenyl]benzoate?
The InChIKey is HRFCYNLCRPGLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O2/c1-32-26(31)21-10-3-2-9-20(21)17-13-14-24(29-19-8-6-7-18(27)16-19)25(15-17)30-23-12-5-4-11-22(23)28/h2-16,29-30H,28H2,1H3.
What are the key properties of methyl 2-[3-(2-aminoanilino)-4-(3-chloroanilino)phenyl]benzoate?
methyl 2-[3-(2-aminoanilino)-4-(3-chloroanilino)phenyl]benzoate has a molecular weight of 443.93 g/mol, XLogP of 6.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-aminoanilino)-4-(3-chloroanilino)phenyl]benzoate is sourced from PubChem (CID 129200551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).