5-bromo-2-[[(E)-2-methyl-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid

C21H16BrNO3 — CID 146175455

IUPAC5-bromo-2-[[(E)-2-methyl-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid
SMILESC/C(=C\c1ccc2ccccc2c1)C(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C21H16BrNO3/c1-13(10-14-6-7-15-4-2-3-5-16(15)11-14)20(24)23-19-9-8-17(22)12-18(19)21(25)26/h2-12H,1H3,(H,23,24)(H,25,26)/b13-10+
InChIKeyQRDWBIOLXDQFCL-JLHYYAGUSA-N
MW410.27 g/mol
LogP5.34
Rot. Bonds4

About 5-bromo-2-[[(E)-2-methyl-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid

5-bromo-2-[[(E)-2-methyl-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid (PubChem CID 146175455) has the molecular formula C21H16BrNO3 and a molecular weight of 410.27 g/mol. Its IUPAC name is 5-bromo-2-[[(E)-2-methyl-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[[(E)-2-methyl-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid
PubChem CID146175455
Molecular FormulaC21H16BrNO3
Molecular Weight410.27 g/mol
Exact Mass409.03
IUPAC Name5-bromo-2-[[(E)-2-methyl-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid
SMILESC/C(=C\c1ccc2ccccc2c1)C(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C21H16BrNO3/c1-13(10-14-6-7-15-4-2-3-5-16(15)11-14)20(24)23-19-9-8-17(22)12-18(19)21(25)26/h2-12H,1H3,(H,23,24)(H,25,26)/b13-10+
InChIKeyQRDWBIOLXDQFCL-JLHYYAGUSA-N
XLogP5.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.27
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(Z)-2-bromo-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid
CID 146171757
methyl 4,5-dimethoxy-2-[[(E)-2-methyl-3-naphthalen-2-ylprop-2-enoyl]amino]benzoate
CID 22724995
2-[[(E)-3-(3,4-dichlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 23292237
(E)-2-methyl-N-(3-methyl-4-pyridinyl)-3-naphthalen-2-ylprop-2-enamide
CID 146177862
2-[[2-methyl-3-(1-methylindol-6-yl)prop-2-enoyl]amino]benzoic acid
CID 175799674
2-[[(E)-2-methyl-3-(1-methylindol-6-yl)prop-2-enoyl]amino]benzoic acid
CID 146177777
2-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 23292276
2-[[(E)-3-(3-fluorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 23292097
2-[[3-(3-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 54488597
5-bromo-2-(carbamoylamino)benzoic acid
CID 54593537
2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 146177751
5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid
CID 72738376

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[(E)-2-methyl-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 5-bromo-2-[[(E)-2-methyl-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid (CID 146175455) is 5-bromo-2-[[(E)-2-methyl-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[[(E)-2-methyl-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 5-bromo-2-[[(E)-2-methyl-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid is C/C(=C\c1ccc2ccccc2c1)C(=O)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[[(E)-2-methyl-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid?
The InChIKey is QRDWBIOLXDQFCL-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H16BrNO3/c1-13(10-14-6-7-15-4-2-3-5-16(15)11-14)20(24)23-19-9-8-17(22)12-18(19)21(25)26/h2-12H,1H3,(H,23,24)(H,25,26)/b13-10+.
What are the key properties of 5-bromo-2-[[(E)-2-methyl-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid?
5-bromo-2-[[(E)-2-methyl-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid has a molecular weight of 410.27 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[(E)-2-methyl-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 146175455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).