3-[(1Z,3Z)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1,4-benzoxazin-2-one

C18H13NO3 — CID 135460374

IUPAC3-[(1Z,3Z)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1,4-benzoxazin-2-one
SMILESO=c1oc2ccccc2nc1/C=C(O)/C=C\c1ccccc1
InChIInChI=1S/C18H13NO3/c20-14(11-10-13-6-2-1-3-7-13)12-16-18(21)22-17-9-5-4-8-15(17)19-16/h1-12,20H/b11-10-,14-12-
InChIKeySLKUYXGMWFCOTI-QDUUWUCGSA-N
MW291.31 g/mol
LogP3.80
Rot. Bonds3

About 3-[(1Z,3Z)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1,4-benzoxazin-2-one

3-[(1Z,3Z)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1,4-benzoxazin-2-one (PubChem CID 135460374) has the molecular formula C18H13NO3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-[(1Z,3Z)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-[(1Z,3Z)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1,4-benzoxazin-2-one
PubChem CID135460374
Molecular FormulaC18H13NO3
Molecular Weight291.31 g/mol
Exact Mass291.09
IUPAC Name3-[(1Z,3Z)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1,4-benzoxazin-2-one
SMILESO=c1oc2ccccc2nc1/C=C(O)/C=C\c1ccccc1
InChIInChI=1S/C18H13NO3/c20-14(11-10-13-6-2-1-3-7-13)12-16-18(21)22-17-9-5-4-8-15(17)19-16/h1-12,20H/b11-10-,14-12-
InChIKeySLKUYXGMWFCOTI-QDUUWUCGSA-N
XLogP3.80
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1Z,3Z)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1,4-benzoxazin-2-one?
The IUPAC name of 3-[(1Z,3Z)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1,4-benzoxazin-2-one (CID 135460374) is 3-[(1Z,3Z)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-[(1Z,3Z)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1,4-benzoxazin-2-one?
The canonical SMILES for 3-[(1Z,3Z)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1,4-benzoxazin-2-one is O=c1oc2ccccc2nc1/C=C(O)/C=C\c1ccccc1.
What is the InChIKey of 3-[(1Z,3Z)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1,4-benzoxazin-2-one?
The InChIKey is SLKUYXGMWFCOTI-QDUUWUCGSA-N. The full InChI is InChI=1S/C18H13NO3/c20-14(11-10-13-6-2-1-3-7-13)12-16-18(21)22-17-9-5-4-8-15(17)19-16/h1-12,20H/b11-10-,14-12-.
What are the key properties of 3-[(1Z,3Z)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1,4-benzoxazin-2-one?
3-[(1Z,3Z)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1,4-benzoxazin-2-one has a molecular weight of 291.31 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z,3Z)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1,4-benzoxazin-2-one is sourced from PubChem (CID 135460374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).