3-[(2S)-2-anilino-3-hydroxypropyl]chromen-2-one

C18H17NO3 — CID 50941827

IUPAC3-[(2S)-2-anilino-3-hydroxypropyl]chromen-2-one
SMILESO=c1oc2ccccc2cc1C[C@@H](CO)Nc1ccccc1
InChIInChI=1S/C18H17NO3/c20-12-16(19-15-7-2-1-3-8-15)11-14-10-13-6-4-5-9-17(13)22-18(14)21/h1-10,16,19-20H,11-12H2/t16-/m0/s1
InChIKeyBXCUDSIBMCXKQI-INIZCTEOSA-N
MW295.34 g/mol
LogP2.81
Rot. Bonds5

About 3-[(2S)-2-anilino-3-hydroxypropyl]chromen-2-one

3-[(2S)-2-anilino-3-hydroxypropyl]chromen-2-one (PubChem CID 50941827) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[(2S)-2-anilino-3-hydroxypropyl]chromen-2-one.

Molecular Properties

Compound Name3-[(2S)-2-anilino-3-hydroxypropyl]chromen-2-one
PubChem CID50941827
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name3-[(2S)-2-anilino-3-hydroxypropyl]chromen-2-one
SMILESO=c1oc2ccccc2cc1C[C@@H](CO)Nc1ccccc1
InChIInChI=1S/C18H17NO3/c20-12-16(19-15-7-2-1-3-8-15)11-14-10-13-6-4-5-9-17(13)22-18(14)21/h1-10,16,19-20H,11-12H2/t16-/m0/s1
InChIKeyBXCUDSIBMCXKQI-INIZCTEOSA-N
XLogP2.81
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-anilino-3-hydroxypropyl]chromen-2-one?
The IUPAC name of 3-[(2S)-2-anilino-3-hydroxypropyl]chromen-2-one (CID 50941827) is 3-[(2S)-2-anilino-3-hydroxypropyl]chromen-2-one.
What is the SMILES notation for 3-[(2S)-2-anilino-3-hydroxypropyl]chromen-2-one?
The canonical SMILES for 3-[(2S)-2-anilino-3-hydroxypropyl]chromen-2-one is O=c1oc2ccccc2cc1C[C@@H](CO)Nc1ccccc1.
What is the InChIKey of 3-[(2S)-2-anilino-3-hydroxypropyl]chromen-2-one?
The InChIKey is BXCUDSIBMCXKQI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17NO3/c20-12-16(19-15-7-2-1-3-8-15)11-14-10-13-6-4-5-9-17(13)22-18(14)21/h1-10,16,19-20H,11-12H2/t16-/m0/s1.
What are the key properties of 3-[(2S)-2-anilino-3-hydroxypropyl]chromen-2-one?
3-[(2S)-2-anilino-3-hydroxypropyl]chromen-2-one has a molecular weight of 295.34 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-anilino-3-hydroxypropyl]chromen-2-one is sourced from PubChem (CID 50941827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).