3-(4-bromophenyl)-5-[ethyl(propyl)carbamoyl]benzoic acid;ethane

C21H26BrNO3 — CID 143859832

IUPAC3-(4-bromophenyl)-5-[ethyl(propyl)carbamoyl]benzoic acid;ethane
SMILESCC.CCCN(CC)C(=O)c1cc(C(=O)O)cc(-c2ccc(Br)cc2)c1
InChIInChI=1S/C19H20BrNO3.C2H6/c1-3-9-21(4-2)18(22)15-10-14(11-16(12-15)19(23)24)13-5-7-17(20)8-6-13;1-2/h5-8,10-12H,3-4,9H2,1-2H3,(H,23,24);1-2H3
InChIKeyQGKFOGAVDPLFAR-UHFFFAOYSA-N
MW420.35 g/mol
LogP5.71
Rot. Bonds6

About 3-(4-bromophenyl)-5-[ethyl(propyl)carbamoyl]benzoic acid;ethane

3-(4-bromophenyl)-5-[ethyl(propyl)carbamoyl]benzoic acid;ethane (PubChem CID 143859832) has the molecular formula C21H26BrNO3 and a molecular weight of 420.35 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-[ethyl(propyl)carbamoyl]benzoic acid;ethane.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-[ethyl(propyl)carbamoyl]benzoic acid;ethane
PubChem CID143859832
Molecular FormulaC21H26BrNO3
Molecular Weight420.35 g/mol
Exact Mass419.11
IUPAC Name3-(4-bromophenyl)-5-[ethyl(propyl)carbamoyl]benzoic acid;ethane
SMILESCC.CCCN(CC)C(=O)c1cc(C(=O)O)cc(-c2ccc(Br)cc2)c1
InChIInChI=1S/C19H20BrNO3.C2H6/c1-3-9-21(4-2)18(22)15-10-14(11-16(12-15)19(23)24)13-5-7-17(20)8-6-13;1-2/h5-8,10-12H,3-4,9H2,1-2H3,(H,23,24);1-2H3
InChIKeyQGKFOGAVDPLFAR-UHFFFAOYSA-N
XLogP5.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.35
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-[ethyl(propyl)carbamoyl]benzoic acid;ethane?
The IUPAC name of 3-(4-bromophenyl)-5-[ethyl(propyl)carbamoyl]benzoic acid;ethane (CID 143859832) is 3-(4-bromophenyl)-5-[ethyl(propyl)carbamoyl]benzoic acid;ethane.
What is the SMILES notation for 3-(4-bromophenyl)-5-[ethyl(propyl)carbamoyl]benzoic acid;ethane?
The canonical SMILES for 3-(4-bromophenyl)-5-[ethyl(propyl)carbamoyl]benzoic acid;ethane is CC.CCCN(CC)C(=O)c1cc(C(=O)O)cc(-c2ccc(Br)cc2)c1.
What is the InChIKey of 3-(4-bromophenyl)-5-[ethyl(propyl)carbamoyl]benzoic acid;ethane?
The InChIKey is QGKFOGAVDPLFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO3.C2H6/c1-3-9-21(4-2)18(22)15-10-14(11-16(12-15)19(23)24)13-5-7-17(20)8-6-13;1-2/h5-8,10-12H,3-4,9H2,1-2H3,(H,23,24);1-2H3.
What are the key properties of 3-(4-bromophenyl)-5-[ethyl(propyl)carbamoyl]benzoic acid;ethane?
3-(4-bromophenyl)-5-[ethyl(propyl)carbamoyl]benzoic acid;ethane has a molecular weight of 420.35 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-[ethyl(propyl)carbamoyl]benzoic acid;ethane is sourced from PubChem (CID 143859832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).