2-[[(Z)-2-bromo-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid

C20H14BrNO3 — CID 146171757

IUPAC2-[[(Z)-2-bromo-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)/C(Br)=C/c1ccc2ccccc2c1
InChIInChI=1S/C20H14BrNO3/c21-17(12-13-9-10-14-5-1-2-6-15(14)11-13)19(23)22-18-8-4-3-7-16(18)20(24)25/h1-12H,(H,22,23)(H,24,25)/b17-12-
InChIKeyPQDMQNYSHXDRBQ-ATVHPVEESA-N
MW396.24 g/mol
LogP4.91
Rot. Bonds4

About 2-[[(Z)-2-bromo-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid

2-[[(Z)-2-bromo-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid (PubChem CID 146171757) has the molecular formula C20H14BrNO3 and a molecular weight of 396.24 g/mol. Its IUPAC name is 2-[[(Z)-2-bromo-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-bromo-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid
PubChem CID146171757
Molecular FormulaC20H14BrNO3
Molecular Weight396.24 g/mol
Exact Mass395.02
IUPAC Name2-[[(Z)-2-bromo-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)/C(Br)=C/c1ccc2ccccc2c1
InChIInChI=1S/C20H14BrNO3/c21-17(12-13-9-10-14-5-1-2-6-15(14)11-13)19(23)22-18-8-4-3-7-16(18)20(24)25/h1-12H,(H,22,23)(H,24,25)/b17-12-
InChIKeyPQDMQNYSHXDRBQ-ATVHPVEESA-N
XLogP4.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 54.91
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

5-bromo-2-[[(E)-2-methyl-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid
CID 146175455
2-[[(E)-3-(3,4-dichlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 23292237
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-(7-naphthalen-2-ylhepta-4,6-dienoylamino)benzoic acid
CID 139665917
2-[[(E)-3-(3-fluorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 23292097
2-[[(Z)-2-chloro-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 156597695
2-[[3-(3-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 54488597
2-bromo-N-(2-fluorophenyl)-3-phenylprop-2-enamide
CID 4065787
2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 146177751
2-[[(E)-3-(6-fluoronaphthalen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 22724720

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-bromo-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(Z)-2-bromo-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid (CID 146171757) is 2-[[(Z)-2-bromo-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(Z)-2-bromo-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(Z)-2-bromo-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)/C(Br)=C/c1ccc2ccccc2c1.
What is the InChIKey of 2-[[(Z)-2-bromo-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid?
The InChIKey is PQDMQNYSHXDRBQ-ATVHPVEESA-N. The full InChI is InChI=1S/C20H14BrNO3/c21-17(12-13-9-10-14-5-1-2-6-15(14)11-13)19(23)22-18-8-4-3-7-16(18)20(24)25/h1-12H,(H,22,23)(H,24,25)/b17-12-.
What are the key properties of 2-[[(Z)-2-bromo-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid?
2-[[(Z)-2-bromo-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid has a molecular weight of 396.24 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-bromo-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 146171757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).