2-[2-[[1-amino-2-(3,4-dichlorophenyl)ethylidene]carbamoyl]-4-bromophenoxy]acetic acid

C17H13BrCl2N2O4 — CID 143142966

IUPAC2-[2-[[1-amino-2-(3,4-dichlorophenyl)ethylidene]carbamoyl]-4-bromophenoxy]acetic acid
SMILESN/C(Cc1ccc(Cl)c(Cl)c1)=N\C(=O)c1cc(Br)ccc1OCC(=O)O
InChIInChI=1S/C17H13BrCl2N2O4/c18-10-2-4-14(26-8-16(23)24)11(7-10)17(25)22-15(21)6-9-1-3-12(19)13(20)5-9/h1-5,7H,6,8H2,(H,23,24)(H2,21,22,25)
InChIKeyCFDLTYDRHXZHMP-UHFFFAOYSA-N
MW460.11 g/mol
LogP3.96
Rot. Bonds6

About 2-[2-[[1-amino-2-(3,4-dichlorophenyl)ethylidene]carbamoyl]-4-bromophenoxy]acetic acid

2-[2-[[1-amino-2-(3,4-dichlorophenyl)ethylidene]carbamoyl]-4-bromophenoxy]acetic acid (PubChem CID 143142966) has the molecular formula C17H13BrCl2N2O4 and a molecular weight of 460.11 g/mol. Its IUPAC name is 2-[2-[[1-amino-2-(3,4-dichlorophenyl)ethylidene]carbamoyl]-4-bromophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-amino-2-(3,4-dichlorophenyl)ethylidene]carbamoyl]-4-bromophenoxy]acetic acid
PubChem CID143142966
Molecular FormulaC17H13BrCl2N2O4
Molecular Weight460.11 g/mol
Exact Mass457.94
IUPAC Name2-[2-[[1-amino-2-(3,4-dichlorophenyl)ethylidene]carbamoyl]-4-bromophenoxy]acetic acid
SMILESN/C(Cc1ccc(Cl)c(Cl)c1)=N\C(=O)c1cc(Br)ccc1OCC(=O)O
InChIInChI=1S/C17H13BrCl2N2O4/c18-10-2-4-14(26-8-16(23)24)11(7-10)17(25)22-15(21)6-9-1-3-12(19)13(20)5-9/h1-5,7H,6,8H2,(H,23,24)(H2,21,22,25)
InChIKeyCFDLTYDRHXZHMP-UHFFFAOYSA-N
XLogP3.96
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.11
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-amino-2-(3,4-dichlorophenyl)ethylidene]carbamoyl]-4-bromophenoxy]acetic acid?
The IUPAC name of 2-[2-[[1-amino-2-(3,4-dichlorophenyl)ethylidene]carbamoyl]-4-bromophenoxy]acetic acid (CID 143142966) is 2-[2-[[1-amino-2-(3,4-dichlorophenyl)ethylidene]carbamoyl]-4-bromophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[1-amino-2-(3,4-dichlorophenyl)ethylidene]carbamoyl]-4-bromophenoxy]acetic acid?
The canonical SMILES for 2-[2-[[1-amino-2-(3,4-dichlorophenyl)ethylidene]carbamoyl]-4-bromophenoxy]acetic acid is N/C(Cc1ccc(Cl)c(Cl)c1)=N\C(=O)c1cc(Br)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-[[1-amino-2-(3,4-dichlorophenyl)ethylidene]carbamoyl]-4-bromophenoxy]acetic acid?
The InChIKey is CFDLTYDRHXZHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrCl2N2O4/c18-10-2-4-14(26-8-16(23)24)11(7-10)17(25)22-15(21)6-9-1-3-12(19)13(20)5-9/h1-5,7H,6,8H2,(H,23,24)(H2,21,22,25).
What are the key properties of 2-[2-[[1-amino-2-(3,4-dichlorophenyl)ethylidene]carbamoyl]-4-bromophenoxy]acetic acid?
2-[2-[[1-amino-2-(3,4-dichlorophenyl)ethylidene]carbamoyl]-4-bromophenoxy]acetic acid has a molecular weight of 460.11 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-amino-2-(3,4-dichlorophenyl)ethylidene]carbamoyl]-4-bromophenoxy]acetic acid is sourced from PubChem (CID 143142966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).