3-(4-acridin-1-yl-3,5-dibromophenyl)propanoic acid

C22H15Br2NO2 — CID 139950916

IUPAC3-(4-acridin-1-yl-3,5-dibromophenyl)propanoic acid
SMILESO=C(O)CCc1cc(Br)c(-c2cccc3nc4ccccc4cc23)c(Br)c1
InChIInChI=1S/C22H15Br2NO2/c23-17-10-13(8-9-21(26)27)11-18(24)22(17)15-5-3-7-20-16(15)12-14-4-1-2-6-19(14)25-20/h1-7,10-12H,8-9H2,(H,26,27)
InChIKeyQPGWCIJKILHCDQ-UHFFFAOYSA-N
MW485.18 g/mol
LogP6.60
Rot. Bonds4

About 3-(4-acridin-1-yl-3,5-dibromophenyl)propanoic acid

3-(4-acridin-1-yl-3,5-dibromophenyl)propanoic acid (PubChem CID 139950916) has the molecular formula C22H15Br2NO2 and a molecular weight of 485.18 g/mol. Its IUPAC name is 3-(4-acridin-1-yl-3,5-dibromophenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-acridin-1-yl-3,5-dibromophenyl)propanoic acid
PubChem CID139950916
Molecular FormulaC22H15Br2NO2
Molecular Weight485.18 g/mol
Exact Mass482.95
IUPAC Name3-(4-acridin-1-yl-3,5-dibromophenyl)propanoic acid
SMILESO=C(O)CCc1cc(Br)c(-c2cccc3nc4ccccc4cc23)c(Br)c1
InChIInChI=1S/C22H15Br2NO2/c23-17-10-13(8-9-21(26)27)11-18(24)22(17)15-5-3-7-20-16(15)12-14-4-1-2-6-19(14)25-20/h1-7,10-12H,8-9H2,(H,26,27)
InChIKeyQPGWCIJKILHCDQ-UHFFFAOYSA-N
XLogP6.60
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.18
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromonaphthalen-1-yl)acridine
CID 175119023
3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid
CID 23648092
3-(8-bromoquinolin-3-yl)propanoic acid
CID 82667595
3-[3,5-dibromo-4-[(2-phenylphenyl)methoxy]phenyl]propanoic acid
CID 69230595
3-(1-naphthalen-1-ylnaphthalen-2-yl)propanoic acid
CID 101432831
3-(4-aminopyrimido[4,5-b]quinolin-2-yl)propanoic acid
CID 84640677
1-acridin-1-ylbutan-1-one
CID 174652191
1-(1H-pyrazol-5-yl)acridine
CID 141081255
3-[3-[ethyl(quinolin-2-yl)amino]phenyl]propanoic acid
CID 126842976
2-[4-(2-cyanoethyl)-2,6-dimethylphenyl]acridine-1-carboxylic acid
CID 87792613
3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid
CID 23648095
4-(3-phenylquinolin-2-yl)butanoic acid
CID 70381801

Frequently Asked Questions

What is the IUPAC name of 3-(4-acridin-1-yl-3,5-dibromophenyl)propanoic acid?
The IUPAC name of 3-(4-acridin-1-yl-3,5-dibromophenyl)propanoic acid (CID 139950916) is 3-(4-acridin-1-yl-3,5-dibromophenyl)propanoic acid.
What is the SMILES notation for 3-(4-acridin-1-yl-3,5-dibromophenyl)propanoic acid?
The canonical SMILES for 3-(4-acridin-1-yl-3,5-dibromophenyl)propanoic acid is O=C(O)CCc1cc(Br)c(-c2cccc3nc4ccccc4cc23)c(Br)c1.
What is the InChIKey of 3-(4-acridin-1-yl-3,5-dibromophenyl)propanoic acid?
The InChIKey is QPGWCIJKILHCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Br2NO2/c23-17-10-13(8-9-21(26)27)11-18(24)22(17)15-5-3-7-20-16(15)12-14-4-1-2-6-19(14)25-20/h1-7,10-12H,8-9H2,(H,26,27).
What are the key properties of 3-(4-acridin-1-yl-3,5-dibromophenyl)propanoic acid?
3-(4-acridin-1-yl-3,5-dibromophenyl)propanoic acid has a molecular weight of 485.18 g/mol, XLogP of 6.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acridin-1-yl-3,5-dibromophenyl)propanoic acid is sourced from PubChem (CID 139950916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).