(E)-3-(1,3-benzoxazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid

C17H11BrFNO3 — CID 7504648

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid
SMILESO=C(O)C/C(=C\c1cc(Br)ccc1F)c1nc2ccccc2o1
InChIInChI=1S/C17H11BrFNO3/c18-12-5-6-13(19)10(8-12)7-11(9-16(21)22)17-20-14-3-1-2-4-15(14)23-17/h1-8H,9H2,(H,21,22)/b11-7+
InChIKeySCDFHWPXWWYNPX-YRNVUSSQSA-N
MW376.18 g/mol
LogP4.74
Rot. Bonds4

About (E)-3-(1,3-benzoxazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid

(E)-3-(1,3-benzoxazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid (PubChem CID 7504648) has the molecular formula C17H11BrFNO3 and a molecular weight of 376.18 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid
PubChem CID7504648
Molecular FormulaC17H11BrFNO3
Molecular Weight376.18 g/mol
Exact Mass374.99
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid
SMILESO=C(O)C/C(=C\c1cc(Br)ccc1F)c1nc2ccccc2o1
InChIInChI=1S/C17H11BrFNO3/c18-12-5-6-13(19)10(8-12)7-11(9-16(21)22)17-20-14-3-1-2-4-15(14)23-17/h1-8H,9H2,(H,21,22)/b11-7+
InChIKeySCDFHWPXWWYNPX-YRNVUSSQSA-N
XLogP4.74
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.18
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-4,5-dihydroxyphenyl)but-3-enoic acid
CID 135574262
(E)-3-(1,3-benzoxazol-2-yl)-4-thiophen-2-ylbut-3-enoic acid
CID 7802637
(E)-3-(1,3-benzoxazol-2-yl)-4-quinoxalin-2-ylbut-3-enoic acid
CID 9038605
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-bromo-3-nitrophenyl)but-3-enoic acid
CID 9038339
5-[2-(1,3-benzoxazol-2-yl)-3-carboxyprop-1-enyl]-2-hydroxybenzoic acid
CID 136543079
1,3-benzoxazol-2-ylmethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 9458255
(Z)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid
CID 74766407
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-chlorophenyl)but-3-enoate
CID 7802641
3-(1,3-benzoxazol-2-yl)-4-(9-ethylcarbazol-3-yl)but-3-enoic acid
CID 73247247
(E)-3-(1,3-benzoxazol-2-yl)-4-(3-propylimidazol-4-yl)but-3-enoic acid
CID 167819190
(E)-3-(1,3-benzoxazol-2-yl)-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)but-3-enoic acid
CID 9038559
(E)-3-(1,3-benzoxazol-2-yl)-4-[4-(3-methylbutoxy)phenyl]but-3-enoic acid
CID 6212513

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid (CID 7504648) is (E)-3-(1,3-benzoxazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid is O=C(O)C/C(=C\c1cc(Br)ccc1F)c1nc2ccccc2o1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid?
The InChIKey is SCDFHWPXWWYNPX-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H11BrFNO3/c18-12-5-6-13(19)10(8-12)7-11(9-16(21)22)17-20-14-3-1-2-4-15(14)23-17/h1-8H,9H2,(H,21,22)/b11-7+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid?
(E)-3-(1,3-benzoxazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid has a molecular weight of 376.18 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid is sourced from PubChem (CID 7504648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).