5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-2-chlorobenzoic acid

C19H21BrClNO4 — CID 66544533

IUPAC5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-2-chlorobenzoic acid
SMILESCCCOc1cc(Br)c(CNc2ccc(Cl)c(C(=O)O)c2)cc1OCC
InChIInChI=1S/C19H21BrClNO4/c1-3-7-26-18-10-15(20)12(8-17(18)25-4-2)11-22-13-5-6-16(21)14(9-13)19(23)24/h5-6,8-10,22H,3-4,7,11H2,1-2H3,(H,23,24)
InChIKeyZOQNDNXAAJGHEW-UHFFFAOYSA-N
MW442.74 g/mol
LogP5.60
Rot. Bonds9

About 5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-2-chlorobenzoic acid

5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-2-chlorobenzoic acid (PubChem CID 66544533) has the molecular formula C19H21BrClNO4 and a molecular weight of 442.74 g/mol. Its IUPAC name is 5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-2-chlorobenzoic acid
PubChem CID66544533
Molecular FormulaC19H21BrClNO4
Molecular Weight442.74 g/mol
Exact Mass441.03
IUPAC Name5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-2-chlorobenzoic acid
SMILESCCCOc1cc(Br)c(CNc2ccc(Cl)c(C(=O)O)c2)cc1OCC
InChIInChI=1S/C19H21BrClNO4/c1-3-7-26-18-10-15(20)12(8-17(18)25-4-2)11-22-13-5-6-16(21)14(9-13)19(23)24/h5-6,8-10,22H,3-4,7,11H2,1-2H3,(H,23,24)
InChIKeyZOQNDNXAAJGHEW-UHFFFAOYSA-N
XLogP5.60
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.74
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66541311
4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66542133
5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid
CID 66544697
5-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-2-chlorobenzoic acid
CID 66542843
5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17059345
2-chloro-4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 66542751
4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66544482
N-[4-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]acetamide
CID 66542049
4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66540843
5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid
CID 83230245
3-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-chlorobenzoic acid
CID 66542134
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]cyclopentanamine
CID 66525622

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-2-chlorobenzoic acid?
The IUPAC name of 5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-2-chlorobenzoic acid (CID 66544533) is 5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-2-chlorobenzoic acid is CCCOc1cc(Br)c(CNc2ccc(Cl)c(C(=O)O)c2)cc1OCC.
What is the InChIKey of 5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-2-chlorobenzoic acid?
The InChIKey is ZOQNDNXAAJGHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrClNO4/c1-3-7-26-18-10-15(20)12(8-17(18)25-4-2)11-22-13-5-6-16(21)14(9-13)19(23)24/h5-6,8-10,22H,3-4,7,11H2,1-2H3,(H,23,24).
What are the key properties of 5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-2-chlorobenzoic acid?
5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-2-chlorobenzoic acid has a molecular weight of 442.74 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 66544533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).