2-[4-[2-(3-chlorophenyl)ethyl]anilino]-5-nitrobenzoic acid

C21H17ClN2O4 — CID 22269841

IUPAC2-[4-[2-(3-chlorophenyl)ethyl]anilino]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1Nc1ccc(CCc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H17ClN2O4/c22-16-3-1-2-15(12-16)5-4-14-6-8-17(9-7-14)23-20-11-10-18(24(27)28)13-19(20)21(25)26/h1-3,6-13,23H,4-5H2,(H,25,26)
InChIKeyBHPXKYLPLAEBPY-UHFFFAOYSA-N
MW396.83 g/mol
LogP5.48
Rot. Bonds7

About 2-[4-[2-(3-chlorophenyl)ethyl]anilino]-5-nitrobenzoic acid

2-[4-[2-(3-chlorophenyl)ethyl]anilino]-5-nitrobenzoic acid (PubChem CID 22269841) has the molecular formula C21H17ClN2O4 and a molecular weight of 396.83 g/mol. Its IUPAC name is 2-[4-[2-(3-chlorophenyl)ethyl]anilino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[4-[2-(3-chlorophenyl)ethyl]anilino]-5-nitrobenzoic acid
PubChem CID22269841
Molecular FormulaC21H17ClN2O4
Molecular Weight396.83 g/mol
Exact Mass396.09
IUPAC Name2-[4-[2-(3-chlorophenyl)ethyl]anilino]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1Nc1ccc(CCc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H17ClN2O4/c22-16-3-1-2-15(12-16)5-4-14-6-8-17(9-7-14)23-20-11-10-18(24(27)28)13-19(20)21(25)26/h1-3,6-13,23H,4-5H2,(H,25,26)
InChIKeyBHPXKYLPLAEBPY-UHFFFAOYSA-N
XLogP5.48
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.83
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-chlorophenyl)ethyl]anilino]-5-nitrobenzoic acid?
The IUPAC name of 2-[4-[2-(3-chlorophenyl)ethyl]anilino]-5-nitrobenzoic acid (CID 22269841) is 2-[4-[2-(3-chlorophenyl)ethyl]anilino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[4-[2-(3-chlorophenyl)ethyl]anilino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[4-[2-(3-chlorophenyl)ethyl]anilino]-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1Nc1ccc(CCc2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[4-[2-(3-chlorophenyl)ethyl]anilino]-5-nitrobenzoic acid?
The InChIKey is BHPXKYLPLAEBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O4/c22-16-3-1-2-15(12-16)5-4-14-6-8-17(9-7-14)23-20-11-10-18(24(27)28)13-19(20)21(25)26/h1-3,6-13,23H,4-5H2,(H,25,26).
What are the key properties of 2-[4-[2-(3-chlorophenyl)ethyl]anilino]-5-nitrobenzoic acid?
2-[4-[2-(3-chlorophenyl)ethyl]anilino]-5-nitrobenzoic acid has a molecular weight of 396.83 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-chlorophenyl)ethyl]anilino]-5-nitrobenzoic acid is sourced from PubChem (CID 22269841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).