4-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]benzoic acid

C17H16BrClN2O4 — CID 108882294

IUPAC4-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]benzoic acid
SMILESO=C(NCCCOc1ccc(Br)cc1Cl)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H16BrClN2O4/c18-12-4-7-15(14(19)10-12)25-9-1-8-20-17(24)21-13-5-2-11(3-6-13)16(22)23/h2-7,10H,1,8-9H2,(H,22,23)(H2,20,21,24)
InChIKeyANBMTOQNBACWLQ-UHFFFAOYSA-N
MW427.68 g/mol
LogP4.39
Rot. Bonds7

About 4-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]benzoic acid

4-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]benzoic acid (PubChem CID 108882294) has the molecular formula C17H16BrClN2O4 and a molecular weight of 427.68 g/mol. Its IUPAC name is 4-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]benzoic acid
PubChem CID108882294
Molecular FormulaC17H16BrClN2O4
Molecular Weight427.68 g/mol
Exact Mass426.00
IUPAC Name4-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]benzoic acid
SMILESO=C(NCCCOc1ccc(Br)cc1Cl)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H16BrClN2O4/c18-12-4-7-15(14(19)10-12)25-9-1-8-20-17(24)21-13-5-2-11(3-6-13)16(22)23/h2-7,10H,1,8-9H2,(H,22,23)(H2,20,21,24)
InChIKeyANBMTOQNBACWLQ-UHFFFAOYSA-N
XLogP4.39
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.68
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-propan-2-ylphenyl)urea
CID 108882287
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-piperidin-1-ylphenyl)urea
CID 108882485
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-chlorophenyl)urea
CID 108882394
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea
CID 108882470
N-[2-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]ethyl]acetamide
CID 108882534
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-pyridin-2-ylurea
CID 108882467
1-(4-bromophenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea
CID 112976900
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108882546
4-(3-chloropropylcarbamoylamino)benzoic acid
CID 127562069
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea
CID 108882472
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-methyl-2-pyridinyl)urea
CID 108882569
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]urea
CID 108882522

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]benzoic acid?
The IUPAC name of 4-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]benzoic acid (CID 108882294) is 4-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]benzoic acid.
What is the SMILES notation for 4-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]benzoic acid?
The canonical SMILES for 4-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]benzoic acid is O=C(NCCCOc1ccc(Br)cc1Cl)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]benzoic acid?
The InChIKey is ANBMTOQNBACWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN2O4/c18-12-4-7-15(14(19)10-12)25-9-1-8-20-17(24)21-13-5-2-11(3-6-13)16(22)23/h2-7,10H,1,8-9H2,(H,22,23)(H2,20,21,24).
What are the key properties of 4-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]benzoic acid?
4-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]benzoic acid has a molecular weight of 427.68 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]benzoic acid is sourced from PubChem (CID 108882294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).