2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-6-fluorobenzoic acid

C14H9BrFNO4 — CID 43442729

IUPAC2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-6-fluorobenzoic acid
SMILESO=C(/C=C/c1ccc(Br)o1)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C14H9BrFNO4/c15-11-6-4-8(21-11)5-7-12(18)17-10-3-1-2-9(16)13(10)14(19)20/h1-7H,(H,17,18)(H,19,20)/b7-5+
InChIKeyWLLRIBWHMGKTGN-FNORWQNLSA-N
MW354.13 g/mol
LogP3.53
Rot. Bonds4

About 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-6-fluorobenzoic acid

2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-6-fluorobenzoic acid (PubChem CID 43442729) has the molecular formula C14H9BrFNO4 and a molecular weight of 354.13 g/mol. Its IUPAC name is 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-6-fluorobenzoic acid
PubChem CID43442729
Molecular FormulaC14H9BrFNO4
Molecular Weight354.13 g/mol
Exact Mass352.97
IUPAC Name2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-6-fluorobenzoic acid
SMILESO=C(/C=C/c1ccc(Br)o1)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C14H9BrFNO4/c15-11-6-4-8(21-11)5-7-12(18)17-10-3-1-2-9(16)13(10)14(19)20/h1-7H,(H,17,18)(H,19,20)/b7-5+
InChIKeyWLLRIBWHMGKTGN-FNORWQNLSA-N
XLogP3.53
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.13
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-6-methylbenzoic acid
CID 77034433
3-(5-bromofuran-2-yl)-N-(2-phenylphenyl)prop-2-enamide
CID 3913025
(E)-3-(5-bromofuran-2-yl)-N-[2-(trifluoromethoxy)phenyl]prop-2-enamide
CID 43034350
2-fluoro-6-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 43442781
(E)-3-(5-bromofuran-2-yl)-N-(4-chlorophenyl)prop-2-enamide
CID 2666173
(E)-3-(5-bromofuran-2-yl)-N-(4-chloro-2-methylphenyl)prop-2-enamide
CID 2309603
2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 43357230
(E)-3-(5-bromofuran-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 26582535
4-[3-(5-bromofuran-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid
CID 77003492
(E)-N-(2-fluorophenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 45051358
methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 66591461
(E)-3-(5-methylfuran-2-yl)-N-[2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 1291262

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-6-fluorobenzoic acid?
The IUPAC name of 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-6-fluorobenzoic acid (CID 43442729) is 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-6-fluorobenzoic acid?
The canonical SMILES for 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-6-fluorobenzoic acid is O=C(/C=C/c1ccc(Br)o1)Nc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-6-fluorobenzoic acid?
The InChIKey is WLLRIBWHMGKTGN-FNORWQNLSA-N. The full InChI is InChI=1S/C14H9BrFNO4/c15-11-6-4-8(21-11)5-7-12(18)17-10-3-1-2-9(16)13(10)14(19)20/h1-7H,(H,17,18)(H,19,20)/b7-5+.
What are the key properties of 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-6-fluorobenzoic acid?
2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-6-fluorobenzoic acid has a molecular weight of 354.13 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-6-fluorobenzoic acid is sourced from PubChem (CID 43442729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).