5-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-2-chlorobenzoic acid

C18H19BrClNO4 — CID 66542843

IUPAC5-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-2-chlorobenzoic acid
SMILESCOc1cc(CNc2ccc(Cl)c(C(=O)O)c2)c(Br)cc1OC(C)C
InChIInChI=1S/C18H19BrClNO4/c1-10(2)25-17-8-14(19)11(6-16(17)24-3)9-21-12-4-5-15(20)13(7-12)18(22)23/h4-8,10,21H,9H2,1-3H3,(H,22,23)
InChIKeyPPVXCXOBYGBSSI-UHFFFAOYSA-N
MW428.71 g/mol
LogP5.21
Rot. Bonds7

About 5-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-2-chlorobenzoic acid

5-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-2-chlorobenzoic acid (PubChem CID 66542843) has the molecular formula C18H19BrClNO4 and a molecular weight of 428.71 g/mol. Its IUPAC name is 5-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-2-chlorobenzoic acid
PubChem CID66542843
Molecular FormulaC18H19BrClNO4
Molecular Weight428.71 g/mol
Exact Mass427.02
IUPAC Name5-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-2-chlorobenzoic acid
SMILESCOc1cc(CNc2ccc(Cl)c(C(=O)O)c2)c(Br)cc1OC(C)C
InChIInChI=1S/C18H19BrClNO4/c1-10(2)25-17-8-14(19)11(6-16(17)24-3)9-21-12-4-5-15(20)13(7-12)18(22)23/h4-8,10,21H,9H2,1-3H3,(H,22,23)
InChIKeyPPVXCXOBYGBSSI-UHFFFAOYSA-N
XLogP5.21
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.71
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid
CID 66544697
5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-2-chlorobenzoic acid
CID 66544533
2-chloro-5-[(2-methoxy-5-methylphenyl)methylamino]benzoic acid
CID 43736330
N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2,4-dichloroaniline
CID 66542996
4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66544482
5-[[2-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66541311
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-chloroaniline
CID 66544608
N-[3-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-3-methylbutanamide
CID 66542391
N-[4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-2-methylpropanamide
CID 66544844
4-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-chlorobenzonitrile
CID 112831630
5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid
CID 83230245
N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 66535631

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-2-chlorobenzoic acid?
The IUPAC name of 5-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-2-chlorobenzoic acid (CID 66542843) is 5-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-2-chlorobenzoic acid is COc1cc(CNc2ccc(Cl)c(C(=O)O)c2)c(Br)cc1OC(C)C.
What is the InChIKey of 5-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-2-chlorobenzoic acid?
The InChIKey is PPVXCXOBYGBSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClNO4/c1-10(2)25-17-8-14(19)11(6-16(17)24-3)9-21-12-4-5-15(20)13(7-12)18(22)23/h4-8,10,21H,9H2,1-3H3,(H,22,23).
What are the key properties of 5-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-2-chlorobenzoic acid?
5-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-2-chlorobenzoic acid has a molecular weight of 428.71 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 66542843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).