3-[3-(3-aminophenoxy)propyl]-4-hydroxychromen-2-one

C18H17NO4 — CID 54684771

IUPAC3-[3-(3-aminophenoxy)propyl]-4-hydroxychromen-2-one
SMILESNc1cccc(OCCCc2c(O)c3ccccc3oc2=O)c1
InChIInChI=1S/C18H17NO4/c19-12-5-3-6-13(11-12)22-10-4-8-15-17(20)14-7-1-2-9-16(14)23-18(15)21/h1-3,5-7,9,11,20H,4,8,10,19H2
InChIKeyBIQCBRJGTZBZIP-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.09
Rot. Bonds5

About 3-[3-(3-aminophenoxy)propyl]-4-hydroxychromen-2-one

3-[3-(3-aminophenoxy)propyl]-4-hydroxychromen-2-one (PubChem CID 54684771) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-[3-(3-aminophenoxy)propyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[3-(3-aminophenoxy)propyl]-4-hydroxychromen-2-one
PubChem CID54684771
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name3-[3-(3-aminophenoxy)propyl]-4-hydroxychromen-2-one
SMILESNc1cccc(OCCCc2c(O)c3ccccc3oc2=O)c1
InChIInChI=1S/C18H17NO4/c19-12-5-3-6-13(11-12)22-10-4-8-15-17(20)14-7-1-2-9-16(14)23-18(15)21/h1-3,5-7,9,11,20H,4,8,10,19H2
InChIKeyBIQCBRJGTZBZIP-UHFFFAOYSA-N
XLogP3.09
TPSA85.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-aminophenoxy)propyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[3-(3-aminophenoxy)propyl]-4-hydroxychromen-2-one (CID 54684771) is 3-[3-(3-aminophenoxy)propyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[3-(3-aminophenoxy)propyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[3-(3-aminophenoxy)propyl]-4-hydroxychromen-2-one is Nc1cccc(OCCCc2c(O)c3ccccc3oc2=O)c1.
What is the InChIKey of 3-[3-(3-aminophenoxy)propyl]-4-hydroxychromen-2-one?
The InChIKey is BIQCBRJGTZBZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c19-12-5-3-6-13(11-12)22-10-4-8-15-17(20)14-7-1-2-9-16(14)23-18(15)21/h1-3,5-7,9,11,20H,4,8,10,19H2.
What are the key properties of 3-[3-(3-aminophenoxy)propyl]-4-hydroxychromen-2-one?
3-[3-(3-aminophenoxy)propyl]-4-hydroxychromen-2-one has a molecular weight of 311.34 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-aminophenoxy)propyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54684771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).