5-(3-aminopropoxy)-6,7-dihydroxy-2-phenylchromen-4-one

C18H17NO5 — CID 174923932

IUPAC5-(3-aminopropoxy)-6,7-dihydroxy-2-phenylchromen-4-one
SMILESNCCCOc1c(O)c(O)cc2oc(-c3ccccc3)cc(=O)c12
InChIInChI=1S/C18H17NO5/c19-7-4-8-23-18-16-12(20)9-14(11-5-2-1-3-6-11)24-15(16)10-13(21)17(18)22/h1-3,5-6,9-10,21-22H,4,7-8,19H2
InChIKeyJXWMJFILVPDRNV-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.60
Rot. Bonds5

About 5-(3-aminopropoxy)-6,7-dihydroxy-2-phenylchromen-4-one

5-(3-aminopropoxy)-6,7-dihydroxy-2-phenylchromen-4-one (PubChem CID 174923932) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 5-(3-aminopropoxy)-6,7-dihydroxy-2-phenylchromen-4-one.

Molecular Properties

Compound Name5-(3-aminopropoxy)-6,7-dihydroxy-2-phenylchromen-4-one
PubChem CID174923932
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name5-(3-aminopropoxy)-6,7-dihydroxy-2-phenylchromen-4-one
SMILESNCCCOc1c(O)c(O)cc2oc(-c3ccccc3)cc(=O)c12
InChIInChI=1S/C18H17NO5/c19-7-4-8-23-18-16-12(20)9-14(11-5-2-1-3-6-11)24-15(16)10-13(21)17(18)22/h1-3,5-6,9-10,21-22H,4,7-8,19H2
InChIKeyJXWMJFILVPDRNV-UHFFFAOYSA-N
XLogP2.60
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-(ethylaminooxy)-6,7-dihydroxy-2-phenylchromen-4-one
CID 175061039
ethane;6-ethoxy-5,7-dihydroxy-2-phenylchromen-4-one
CID 145053465
6-hydroxy-2-phenyl-5,7-bis(phenylmethoxy)chromen-4-one
CID 171061853
sodium;hydride;5,6,7-trihydroxy-2-phenylchromen-4-one
CID 174885991
formaldehyde;bis(5,6,7-trihydroxy-2-phenylchromen-4-one)
CID 175123321
6-amino-5,7-dihydroxy-2-phenylchromen-4-one
CID 11242643
5,6-dihydroxy-2-phenyl-7-phenylmethoxychromen-4-one
CID 15108702
5-hydroxy-7-(2-hydroxyethoxy)-2-phenylchromen-4-one
CID 15896568
diphenyldiazene;5,6,7-trihydroxy-2-phenylchromen-4-one
CID 174845080
5,7-dihydroxy-6-methyl-2-phenylchromen-4-one
CID 11536318
7-(8-bromooctoxy)-5-hydroxy-2-phenylchromen-4-one
CID 172994912
6-ethoxy-5-hydroxy-7-methoxy-2-phenylchromen-4-one
CID 11209160

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropoxy)-6,7-dihydroxy-2-phenylchromen-4-one?
The IUPAC name of 5-(3-aminopropoxy)-6,7-dihydroxy-2-phenylchromen-4-one (CID 174923932) is 5-(3-aminopropoxy)-6,7-dihydroxy-2-phenylchromen-4-one.
What is the SMILES notation for 5-(3-aminopropoxy)-6,7-dihydroxy-2-phenylchromen-4-one?
The canonical SMILES for 5-(3-aminopropoxy)-6,7-dihydroxy-2-phenylchromen-4-one is NCCCOc1c(O)c(O)cc2oc(-c3ccccc3)cc(=O)c12.
What is the InChIKey of 5-(3-aminopropoxy)-6,7-dihydroxy-2-phenylchromen-4-one?
The InChIKey is JXWMJFILVPDRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c19-7-4-8-23-18-16-12(20)9-14(11-5-2-1-3-6-11)24-15(16)10-13(21)17(18)22/h1-3,5-6,9-10,21-22H,4,7-8,19H2.
What are the key properties of 5-(3-aminopropoxy)-6,7-dihydroxy-2-phenylchromen-4-one?
5-(3-aminopropoxy)-6,7-dihydroxy-2-phenylchromen-4-one has a molecular weight of 327.34 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropoxy)-6,7-dihydroxy-2-phenylchromen-4-one is sourced from PubChem (CID 174923932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).