4-hydroxy-3-[(3Z)-3-hydroxyimino-3-phenylpropyl]chromen-2-one

C18H15NO4 — CID 54680849

IUPAC4-hydroxy-3-[(3Z)-3-hydroxyimino-3-phenylpropyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1CC/C(=N/O)c1ccccc1
InChIInChI=1S/C18H15NO4/c20-17-13-8-4-5-9-16(13)23-18(21)14(17)10-11-15(19-22)12-6-2-1-3-7-12/h1-9,20,22H,10-11H2/b19-15-
InChIKeyUALCQEANZSARKM-CYVLTUHYSA-N
MW309.32 g/mol
LogP3.31
Rot. Bonds4

About 4-hydroxy-3-[(3Z)-3-hydroxyimino-3-phenylpropyl]chromen-2-one

4-hydroxy-3-[(3Z)-3-hydroxyimino-3-phenylpropyl]chromen-2-one (PubChem CID 54680849) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-hydroxy-3-[(3Z)-3-hydroxyimino-3-phenylpropyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(3Z)-3-hydroxyimino-3-phenylpropyl]chromen-2-one
PubChem CID54680849
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name4-hydroxy-3-[(3Z)-3-hydroxyimino-3-phenylpropyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1CC/C(=N/O)c1ccccc1
InChIInChI=1S/C18H15NO4/c20-17-13-8-4-5-9-16(13)23-18(21)14(17)10-11-15(19-22)12-6-2-1-3-7-12/h1-9,20,22H,10-11H2/b19-15-
InChIKeyUALCQEANZSARKM-CYVLTUHYSA-N
XLogP3.31
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(3Z)-3-hydroxyimino-3-phenylpropyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(3Z)-3-hydroxyimino-3-phenylpropyl]chromen-2-one (CID 54680849) is 4-hydroxy-3-[(3Z)-3-hydroxyimino-3-phenylpropyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(3Z)-3-hydroxyimino-3-phenylpropyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(3Z)-3-hydroxyimino-3-phenylpropyl]chromen-2-one is O=c1oc2ccccc2c(O)c1CC/C(=N/O)c1ccccc1.
What is the InChIKey of 4-hydroxy-3-[(3Z)-3-hydroxyimino-3-phenylpropyl]chromen-2-one?
The InChIKey is UALCQEANZSARKM-CYVLTUHYSA-N. The full InChI is InChI=1S/C18H15NO4/c20-17-13-8-4-5-9-16(13)23-18(21)14(17)10-11-15(19-22)12-6-2-1-3-7-12/h1-9,20,22H,10-11H2/b19-15-.
What are the key properties of 4-hydroxy-3-[(3Z)-3-hydroxyimino-3-phenylpropyl]chromen-2-one?
4-hydroxy-3-[(3Z)-3-hydroxyimino-3-phenylpropyl]chromen-2-one has a molecular weight of 309.32 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(3Z)-3-hydroxyimino-3-phenylpropyl]chromen-2-one is sourced from PubChem (CID 54680849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).