(2E)-2-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)acetic acid

C12H11FO3 — CID 82242278

IUPAC(2E)-2-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)acetic acid
SMILESO=C(O)/C=C1\CCCOc2c(F)cccc21
InChIInChI=1S/C12H11FO3/c13-10-5-1-4-9-8(7-11(14)15)3-2-6-16-12(9)10/h1,4-5,7H,2-3,6H2,(H,14,15)/b8-7+
InChIKeyWHVYSXLHKBDWFK-BQYQJAHWSA-N
MW222.22 g/mol
LogP2.47
Rot. Bonds1

About (2E)-2-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)acetic acid

(2E)-2-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)acetic acid (PubChem CID 82242278) has the molecular formula C12H11FO3 and a molecular weight of 222.22 g/mol. Its IUPAC name is (2E)-2-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)acetic acid
PubChem CID82242278
Molecular FormulaC12H11FO3
Molecular Weight222.22 g/mol
Exact Mass222.07
IUPAC Name(2E)-2-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)acetic acid
SMILESO=C(O)/C=C1\CCCOc2c(F)cccc21
InChIInChI=1S/C12H11FO3/c13-10-5-1-4-9-8(7-11(14)15)3-2-6-16-12(9)10/h1,4-5,7H,2-3,6H2,(H,14,15)/b8-7+
InChIKeyWHVYSXLHKBDWFK-BQYQJAHWSA-N
XLogP2.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2E)-2-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)acetic acid?
The IUPAC name of (2E)-2-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)acetic acid (CID 82242278) is (2E)-2-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)acetic acid.
What is the SMILES notation for (2E)-2-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)acetic acid?
The canonical SMILES for (2E)-2-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)acetic acid is O=C(O)/C=C1\CCCOc2c(F)cccc21.
What is the InChIKey of (2E)-2-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)acetic acid?
The InChIKey is WHVYSXLHKBDWFK-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H11FO3/c13-10-5-1-4-9-8(7-11(14)15)3-2-6-16-12(9)10/h1,4-5,7H,2-3,6H2,(H,14,15)/b8-7+.
What are the key properties of (2E)-2-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)acetic acid?
(2E)-2-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)acetic acid has a molecular weight of 222.22 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)acetic acid is sourced from PubChem (CID 82242278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).