3-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoic acid

C19H18BrNO5 — CID 54856098

IUPAC3-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccc(OCC3CCCO3)c(Br)c2)c1
InChIInChI=1S/C19H18BrNO5/c20-16-10-12(6-7-17(16)26-11-15-5-2-8-25-15)18(22)21-14-4-1-3-13(9-14)19(23)24/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H,21,22)(H,23,24)
InChIKeyTWIRRTMVILZLSB-UHFFFAOYSA-N
MW420.26 g/mol
LogP3.96
Rot. Bonds6

About 3-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoic acid

3-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoic acid (PubChem CID 54856098) has the molecular formula C19H18BrNO5 and a molecular weight of 420.26 g/mol. Its IUPAC name is 3-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoic acid
PubChem CID54856098
Molecular FormulaC19H18BrNO5
Molecular Weight420.26 g/mol
Exact Mass419.04
IUPAC Name3-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccc(OCC3CCCO3)c(Br)c2)c1
InChIInChI=1S/C19H18BrNO5/c20-16-10-12(6-7-17(16)26-11-15-5-2-8-25-15)18(22)21-14-4-1-3-13(9-14)19(23)24/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H,21,22)(H,23,24)
InChIKeyTWIRRTMVILZLSB-UHFFFAOYSA-N
XLogP3.96
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-(3-bromophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17252213
3-bromo-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide
CID 17131651
3-bromo-N-[4-[4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]phenoxy]phenyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 17131851
3-bromo-N-(3,5-dichlorophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131675
3-bromo-4-hexoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17141909
3-bromo-4-butoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17141903
3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propanoylamino)phenyl]benzamide
CID 17204952
3-bromo-N-[2-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]cyclohexyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 17131848
3-bromo-4-(2-methylpropoxy)-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17202376
3-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]benzoic acid
CID 129465786
3-bromo-N-tert-butyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 41280671
3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propylcarbamoyl)phenyl]benzamide
CID 17218870

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoic acid?
The IUPAC name of 3-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoic acid (CID 54856098) is 3-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2ccc(OCC3CCCO3)c(Br)c2)c1.
What is the InChIKey of 3-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoic acid?
The InChIKey is TWIRRTMVILZLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO5/c20-16-10-12(6-7-17(16)26-11-15-5-2-8-25-15)18(22)21-14-4-1-3-13(9-14)19(23)24/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H,21,22)(H,23,24).
What are the key properties of 3-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoic acid?
3-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoic acid has a molecular weight of 420.26 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoic acid is sourced from PubChem (CID 54856098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).