4-[(E)-(8-bromo-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]benzoic acid

C18H13BrO4 — CID 31316325

IUPAC4-[(E)-(8-bromo-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C2\CCOc3cc(Br)ccc3C2=O)cc1
InChIInChI=1S/C18H13BrO4/c19-14-5-6-15-16(10-14)23-8-7-13(17(15)20)9-11-1-3-12(4-2-11)18(21)22/h1-6,9-10H,7-8H2,(H,21,22)/b13-9+
InChIKeyDXXKMUIMVBGDPB-UKTHLTGXSA-N
MW373.20 g/mol
LogP4.20
Rot. Bonds2

About 4-[(E)-(8-bromo-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]benzoic acid

4-[(E)-(8-bromo-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]benzoic acid (PubChem CID 31316325) has the molecular formula C18H13BrO4 and a molecular weight of 373.20 g/mol. Its IUPAC name is 4-[(E)-(8-bromo-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-(8-bromo-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]benzoic acid
PubChem CID31316325
Molecular FormulaC18H13BrO4
Molecular Weight373.20 g/mol
Exact Mass372.00
IUPAC Name4-[(E)-(8-bromo-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C2\CCOc3cc(Br)ccc3C2=O)cc1
InChIInChI=1S/C18H13BrO4/c19-14-5-6-15-16(10-14)23-8-7-13(17(15)20)9-11-1-3-12(4-2-11)18(21)22/h1-6,9-10H,7-8H2,(H,21,22)/b13-9+
InChIKeyDXXKMUIMVBGDPB-UKTHLTGXSA-N
XLogP4.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(8-bromo-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]benzoic acid?
The IUPAC name of 4-[(E)-(8-bromo-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]benzoic acid (CID 31316325) is 4-[(E)-(8-bromo-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-(8-bromo-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(E)-(8-bromo-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]benzoic acid is O=C(O)c1ccc(/C=C2\CCOc3cc(Br)ccc3C2=O)cc1.
What is the InChIKey of 4-[(E)-(8-bromo-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]benzoic acid?
The InChIKey is DXXKMUIMVBGDPB-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H13BrO4/c19-14-5-6-15-16(10-14)23-8-7-13(17(15)20)9-11-1-3-12(4-2-11)18(21)22/h1-6,9-10H,7-8H2,(H,21,22)/b13-9+.
What are the key properties of 4-[(E)-(8-bromo-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]benzoic acid?
4-[(E)-(8-bromo-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]benzoic acid has a molecular weight of 373.20 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(8-bromo-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]benzoic acid is sourced from PubChem (CID 31316325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).