[2-bromo-6-(2-fluorophenyl)-4-(3-phenylpropylcarbamoyl)phenyl] acetate

C24H21BrFNO3 — CID 70146568

IUPAC[2-bromo-6-(2-fluorophenyl)-4-(3-phenylpropylcarbamoyl)phenyl] acetate
SMILESCC(=O)Oc1c(Br)cc(C(=O)NCCCc2ccccc2)cc1-c1ccccc1F
InChIInChI=1S/C24H21BrFNO3/c1-16(28)30-23-20(19-11-5-6-12-22(19)26)14-18(15-21(23)25)24(29)27-13-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-12,14-15H,7,10,13H2,1H3,(H,27,29)
InChIKeyPMQUYPJUGRNERH-UHFFFAOYSA-N
MW470.34 g/mol
LogP5.54
Rot. Bonds7

About [2-bromo-6-(2-fluorophenyl)-4-(3-phenylpropylcarbamoyl)phenyl] acetate

[2-bromo-6-(2-fluorophenyl)-4-(3-phenylpropylcarbamoyl)phenyl] acetate (PubChem CID 70146568) has the molecular formula C24H21BrFNO3 and a molecular weight of 470.34 g/mol. Its IUPAC name is [2-bromo-6-(2-fluorophenyl)-4-(3-phenylpropylcarbamoyl)phenyl] acetate.

Molecular Properties

Compound Name[2-bromo-6-(2-fluorophenyl)-4-(3-phenylpropylcarbamoyl)phenyl] acetate
PubChem CID70146568
Molecular FormulaC24H21BrFNO3
Molecular Weight470.34 g/mol
Exact Mass469.07
IUPAC Name[2-bromo-6-(2-fluorophenyl)-4-(3-phenylpropylcarbamoyl)phenyl] acetate
SMILESCC(=O)Oc1c(Br)cc(C(=O)NCCCc2ccccc2)cc1-c1ccccc1F
InChIInChI=1S/C24H21BrFNO3/c1-16(28)30-23-20(19-11-5-6-12-22(19)26)14-18(15-21(23)25)24(29)27-13-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-12,14-15H,7,10,13H2,1H3,(H,27,29)
InChIKeyPMQUYPJUGRNERH-UHFFFAOYSA-N
XLogP5.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.34
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-fluoro-N-(3-phenylpropyl)benzamide
CID 115678122
methyl 4-(3-phenylpropylcarbamoyl)benzoate
CID 27646995
3,5-bis(4-fluoro-3-methylphenyl)-4-(2-hydroxyethoxy)-N-(8-phenyloctyl)benzamide
CID 22237492
4-N-[(2-fluorophenyl)methyl]-1-N-(3-phenylpropyl)benzene-1,4-dicarboxamide
CID 109047171
3-bromo-5-methoxy-N-(3-methoxypropyl)-4-phenylmethoxybenzamide
CID 4602601
3-(2-aminoethyl)-4-ethyl-N-(3-phenylpropyl)benzamide
CID 143044176
2-fluoro-4-methoxy-N-(3-phenylpropyl)benzamide
CID 17408402
5-(2-fluoroanilino)-N-(3-phenylpropyl)pyridine-3-carboxamide
CID 109239035
N-[3-[4-(2-fluorophenyl)phenyl]propyl]-2,3-dihydro-1H-benzotriazole-5-carboxamide
CID 176943782
N-[3-[4-(2-fluorophenyl)phenyl]propyl]-5-methylpyridine-3-carboxamide
CID 138674657
2-[2,6-bis(3-chloro-4-fluorophenyl)-4-(8-phenyloctylcarbamoyl)phenoxy]acetic acid
CID 22237699
3,5-dibromo-N-(2-phenylethyl)benzamide
CID 107980021

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-(2-fluorophenyl)-4-(3-phenylpropylcarbamoyl)phenyl] acetate?
The IUPAC name of [2-bromo-6-(2-fluorophenyl)-4-(3-phenylpropylcarbamoyl)phenyl] acetate (CID 70146568) is [2-bromo-6-(2-fluorophenyl)-4-(3-phenylpropylcarbamoyl)phenyl] acetate.
What is the SMILES notation for [2-bromo-6-(2-fluorophenyl)-4-(3-phenylpropylcarbamoyl)phenyl] acetate?
The canonical SMILES for [2-bromo-6-(2-fluorophenyl)-4-(3-phenylpropylcarbamoyl)phenyl] acetate is CC(=O)Oc1c(Br)cc(C(=O)NCCCc2ccccc2)cc1-c1ccccc1F.
What is the InChIKey of [2-bromo-6-(2-fluorophenyl)-4-(3-phenylpropylcarbamoyl)phenyl] acetate?
The InChIKey is PMQUYPJUGRNERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrFNO3/c1-16(28)30-23-20(19-11-5-6-12-22(19)26)14-18(15-21(23)25)24(29)27-13-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-12,14-15H,7,10,13H2,1H3,(H,27,29).
What are the key properties of [2-bromo-6-(2-fluorophenyl)-4-(3-phenylpropylcarbamoyl)phenyl] acetate?
[2-bromo-6-(2-fluorophenyl)-4-(3-phenylpropylcarbamoyl)phenyl] acetate has a molecular weight of 470.34 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-(2-fluorophenyl)-4-(3-phenylpropylcarbamoyl)phenyl] acetate is sourced from PubChem (CID 70146568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).