3-[2-[4-[3-(aminomethyl)-2-(2,6-dichlorophenyl)imino-4-methylpentoxy]-2-chlorophenyl]cyclopropyl]benzoic acid

C29H29Cl3N2O3 — CID 123259544

IUPAC3-[2-[4-[3-(aminomethyl)-2-(2,6-dichlorophenyl)imino-4-methylpentoxy]-2-chlorophenyl]cyclopropyl]benzoic acid
SMILESCC(C)C(CN)/C(COc1ccc(C2CC2c2cccc(C(=O)O)c2)c(Cl)c1)=N\c1c(Cl)cccc1Cl
InChIInChI=1S/C29H29Cl3N2O3/c1-16(2)23(14-33)27(34-28-24(30)7-4-8-25(28)31)15-37-19-9-10-20(26(32)12-19)22-13-21(22)17-5-3-6-18(11-17)29(35)36/h3-12,16,21-23H,13-15,33H2,1-2H3,(H,35,36)/b34-27-
InChIKeyQGXBGNSHKGUHCZ-YLHCSOALSA-N
MW559.92 g/mol
LogP8.00
Rot. Bonds10

About 3-[2-[4-[3-(aminomethyl)-2-(2,6-dichlorophenyl)imino-4-methylpentoxy]-2-chlorophenyl]cyclopropyl]benzoic acid

3-[2-[4-[3-(aminomethyl)-2-(2,6-dichlorophenyl)imino-4-methylpentoxy]-2-chlorophenyl]cyclopropyl]benzoic acid (PubChem CID 123259544) has the molecular formula C29H29Cl3N2O3 and a molecular weight of 559.92 g/mol. Its IUPAC name is 3-[2-[4-[3-(aminomethyl)-2-(2,6-dichlorophenyl)imino-4-methylpentoxy]-2-chlorophenyl]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[4-[3-(aminomethyl)-2-(2,6-dichlorophenyl)imino-4-methylpentoxy]-2-chlorophenyl]cyclopropyl]benzoic acid
PubChem CID123259544
Molecular FormulaC29H29Cl3N2O3
Molecular Weight559.92 g/mol
Exact Mass558.12
IUPAC Name3-[2-[4-[3-(aminomethyl)-2-(2,6-dichlorophenyl)imino-4-methylpentoxy]-2-chlorophenyl]cyclopropyl]benzoic acid
SMILESCC(C)C(CN)/C(COc1ccc(C2CC2c2cccc(C(=O)O)c2)c(Cl)c1)=N\c1c(Cl)cccc1Cl
InChIInChI=1S/C29H29Cl3N2O3/c1-16(2)23(14-33)27(34-28-24(30)7-4-8-25(28)31)15-37-19-9-10-20(26(32)12-19)22-13-21(22)17-5-3-6-18(11-17)29(35)36/h3-12,16,21-23H,13-15,33H2,1-2H3,(H,35,36)/b34-27-
InChIKeyQGXBGNSHKGUHCZ-YLHCSOALSA-N
XLogP8.00
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.92
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[3-(aminomethyl)-2-(2,6-dichlorophenyl)imino-4-methylpentoxy]-2-chlorophenyl]cyclopropyl]benzoic acid?
The IUPAC name of 3-[2-[4-[3-(aminomethyl)-2-(2,6-dichlorophenyl)imino-4-methylpentoxy]-2-chlorophenyl]cyclopropyl]benzoic acid (CID 123259544) is 3-[2-[4-[3-(aminomethyl)-2-(2,6-dichlorophenyl)imino-4-methylpentoxy]-2-chlorophenyl]cyclopropyl]benzoic acid.
What is the SMILES notation for 3-[2-[4-[3-(aminomethyl)-2-(2,6-dichlorophenyl)imino-4-methylpentoxy]-2-chlorophenyl]cyclopropyl]benzoic acid?
The canonical SMILES for 3-[2-[4-[3-(aminomethyl)-2-(2,6-dichlorophenyl)imino-4-methylpentoxy]-2-chlorophenyl]cyclopropyl]benzoic acid is CC(C)C(CN)/C(COc1ccc(C2CC2c2cccc(C(=O)O)c2)c(Cl)c1)=N\c1c(Cl)cccc1Cl.
What is the InChIKey of 3-[2-[4-[3-(aminomethyl)-2-(2,6-dichlorophenyl)imino-4-methylpentoxy]-2-chlorophenyl]cyclopropyl]benzoic acid?
The InChIKey is QGXBGNSHKGUHCZ-YLHCSOALSA-N. The full InChI is InChI=1S/C29H29Cl3N2O3/c1-16(2)23(14-33)27(34-28-24(30)7-4-8-25(28)31)15-37-19-9-10-20(26(32)12-19)22-13-21(22)17-5-3-6-18(11-17)29(35)36/h3-12,16,21-23H,13-15,33H2,1-2H3,(H,35,36)/b34-27-.
What are the key properties of 3-[2-[4-[3-(aminomethyl)-2-(2,6-dichlorophenyl)imino-4-methylpentoxy]-2-chlorophenyl]cyclopropyl]benzoic acid?
3-[2-[4-[3-(aminomethyl)-2-(2,6-dichlorophenyl)imino-4-methylpentoxy]-2-chlorophenyl]cyclopropyl]benzoic acid has a molecular weight of 559.92 g/mol, XLogP of 8.00, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[3-(aminomethyl)-2-(2,6-dichlorophenyl)imino-4-methylpentoxy]-2-chlorophenyl]cyclopropyl]benzoic acid is sourced from PubChem (CID 123259544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).