2-[4-(4-aminobutyl)phenyl]-5,7-dihydroxychromen-4-one

C19H19NO4 — CID 71600014

IUPAC2-[4-(4-aminobutyl)phenyl]-5,7-dihydroxychromen-4-one
SMILESNCCCCc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIInChI=1S/C19H19NO4/c20-8-2-1-3-12-4-6-13(7-5-12)17-11-16(23)19-15(22)9-14(21)10-18(19)24-17/h4-7,9-11,21-22H,1-3,8,20H2
InChIKeyQFCKMTKHECPSPX-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.15
Rot. Bonds5

About 2-[4-(4-aminobutyl)phenyl]-5,7-dihydroxychromen-4-one

2-[4-(4-aminobutyl)phenyl]-5,7-dihydroxychromen-4-one (PubChem CID 71600014) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-[4-(4-aminobutyl)phenyl]-5,7-dihydroxychromen-4-one.

Molecular Properties

Compound Name2-[4-(4-aminobutyl)phenyl]-5,7-dihydroxychromen-4-one
PubChem CID71600014
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name2-[4-(4-aminobutyl)phenyl]-5,7-dihydroxychromen-4-one
SMILESNCCCCc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIInChI=1S/C19H19NO4/c20-8-2-1-3-12-4-6-13(7-5-12)17-11-16(23)19-15(22)9-14(21)10-18(19)24-17/h4-7,9-11,21-22H,1-3,8,20H2
InChIKeyQFCKMTKHECPSPX-UHFFFAOYSA-N
XLogP3.15
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,7-dihydroxy-2-(4-methylphenyl)chromen-4-one;ethane
CID 90949026
[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenyl]boronic acid
CID 71504390
5,7-dihydroxy-2-phenylchromen-4-one;5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 69450862
bis(5,7-dihydroxy-2-phenylchromen-4-one);sulfuric acid
CID 174670813
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,7-dihydroxychromen-4-one
CID 25267158
5,7-dihydroxy-2-[3-(4-hydroxyphenyl)phenyl]chromen-4-one
CID 155754085
5,7-dihydroxy-2-phenylchromen-4-one;2-phenylchromen-4-one
CID 68816707
2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;methoxymethane
CID 67363741
5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;octadecanoic acid
CID 25173870
5,7-dihydroxy-6-(hydroxymethyl)-2-phenylchromen-4-one;5,7-dihydroxy-2-phenylchromen-4-one;5,6,7-trihydroxy-2-phenylchromen-4-one
CID 159238028
5,7-dihydroxy-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)chromen-4-one
CID 172653209
2-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-5,7-dihydroxychromen-4-one
CID 169245769

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminobutyl)phenyl]-5,7-dihydroxychromen-4-one?
The IUPAC name of 2-[4-(4-aminobutyl)phenyl]-5,7-dihydroxychromen-4-one (CID 71600014) is 2-[4-(4-aminobutyl)phenyl]-5,7-dihydroxychromen-4-one.
What is the SMILES notation for 2-[4-(4-aminobutyl)phenyl]-5,7-dihydroxychromen-4-one?
The canonical SMILES for 2-[4-(4-aminobutyl)phenyl]-5,7-dihydroxychromen-4-one is NCCCCc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1.
What is the InChIKey of 2-[4-(4-aminobutyl)phenyl]-5,7-dihydroxychromen-4-one?
The InChIKey is QFCKMTKHECPSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c20-8-2-1-3-12-4-6-13(7-5-12)17-11-16(23)19-15(22)9-14(21)10-18(19)24-17/h4-7,9-11,21-22H,1-3,8,20H2.
What are the key properties of 2-[4-(4-aminobutyl)phenyl]-5,7-dihydroxychromen-4-one?
2-[4-(4-aminobutyl)phenyl]-5,7-dihydroxychromen-4-one has a molecular weight of 325.36 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminobutyl)phenyl]-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 71600014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).