(4Z)-4-hydroxyimino-2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2,3-dihydro-1-benzoxepin-5-one

C16H16N2O3 — CID 172985978

IUPAC(4Z)-4-hydroxyimino-2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2,3-dihydro-1-benzoxepin-5-one
SMILESC=N/C=C\C(=C/C)C1C/C(=N/O)C(=O)c2ccccc2O1
InChIInChI=1S/C16H16N2O3/c1-3-11(8-9-17-2)15-10-13(18-20)16(19)12-6-4-5-7-14(12)21-15/h3-9,15,20H,2,10H2,1H3/b9-8-,11-3+,18-13-
InChIKeyWQBCUXIVSIWMLI-WEMMARGBSA-N
MW284.32 g/mol
LogP3.01
Rot. Bonds3

About (4Z)-4-hydroxyimino-2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2,3-dihydro-1-benzoxepin-5-one

(4Z)-4-hydroxyimino-2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2,3-dihydro-1-benzoxepin-5-one (PubChem CID 172985978) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is (4Z)-4-hydroxyimino-2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2,3-dihydro-1-benzoxepin-5-one.

Molecular Properties

Compound Name(4Z)-4-hydroxyimino-2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2,3-dihydro-1-benzoxepin-5-one
PubChem CID172985978
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name(4Z)-4-hydroxyimino-2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2,3-dihydro-1-benzoxepin-5-one
SMILESC=N/C=C\C(=C/C)C1C/C(=N/O)C(=O)c2ccccc2O1
InChIInChI=1S/C16H16N2O3/c1-3-11(8-9-17-2)15-10-13(18-20)16(19)12-6-4-5-7-14(12)21-15/h3-9,15,20H,2,10H2,1H3/b9-8-,11-3+,18-13-
InChIKeyWQBCUXIVSIWMLI-WEMMARGBSA-N
XLogP3.01
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-hydroxyimino-2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2,3-dihydro-1-benzoxepin-5-one?
The IUPAC name of (4Z)-4-hydroxyimino-2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2,3-dihydro-1-benzoxepin-5-one (CID 172985978) is (4Z)-4-hydroxyimino-2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2,3-dihydro-1-benzoxepin-5-one.
What is the SMILES notation for (4Z)-4-hydroxyimino-2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2,3-dihydro-1-benzoxepin-5-one?
The canonical SMILES for (4Z)-4-hydroxyimino-2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2,3-dihydro-1-benzoxepin-5-one is C=N/C=C\C(=C/C)C1C/C(=N/O)C(=O)c2ccccc2O1.
What is the InChIKey of (4Z)-4-hydroxyimino-2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2,3-dihydro-1-benzoxepin-5-one?
The InChIKey is WQBCUXIVSIWMLI-WEMMARGBSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-3-11(8-9-17-2)15-10-13(18-20)16(19)12-6-4-5-7-14(12)21-15/h3-9,15,20H,2,10H2,1H3/b9-8-,11-3+,18-13-.
What are the key properties of (4Z)-4-hydroxyimino-2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2,3-dihydro-1-benzoxepin-5-one?
(4Z)-4-hydroxyimino-2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2,3-dihydro-1-benzoxepin-5-one has a molecular weight of 284.32 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-hydroxyimino-2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2,3-dihydro-1-benzoxepin-5-one is sourced from PubChem (CID 172985978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).