2-[4-[5-(1-adamantylmethylamino)pentyl]phenyl]-5,7-dihydroxy-8-methoxychromen-4-one

C32H39NO5 — CID 164861388

IUPAC2-[4-[5-(1-adamantylmethylamino)pentyl]phenyl]-5,7-dihydroxy-8-methoxychromen-4-one
SMILESCOc1c(O)cc(O)c2c(=O)cc(-c3ccc(CCCCCNCC45CC6CC(CC(C6)C4)C5)cc3)oc12
InChIInChI=1S/C32H39NO5/c1-37-30-27(36)14-25(34)29-26(35)15-28(38-31(29)30)24-8-6-20(7-9-24)5-3-2-4-10-33-19-32-16-21-11-22(17-32)13-23(12-21)18-32/h6-9,14-15,21-23,33-34,36H,2-5,10-13,16-19H2,1H3
InChIKeyOKQBWFGJXOPWJV-UHFFFAOYSA-N
MW517.67 g/mol
LogP6.40
Rot. Bonds10

About 2-[4-[5-(1-adamantylmethylamino)pentyl]phenyl]-5,7-dihydroxy-8-methoxychromen-4-one

2-[4-[5-(1-adamantylmethylamino)pentyl]phenyl]-5,7-dihydroxy-8-methoxychromen-4-one (PubChem CID 164861388) has the molecular formula C32H39NO5 and a molecular weight of 517.67 g/mol. Its IUPAC name is 2-[4-[5-(1-adamantylmethylamino)pentyl]phenyl]-5,7-dihydroxy-8-methoxychromen-4-one.

Molecular Properties

Compound Name2-[4-[5-(1-adamantylmethylamino)pentyl]phenyl]-5,7-dihydroxy-8-methoxychromen-4-one
PubChem CID164861388
Molecular FormulaC32H39NO5
Molecular Weight517.67 g/mol
Exact Mass517.28
IUPAC Name2-[4-[5-(1-adamantylmethylamino)pentyl]phenyl]-5,7-dihydroxy-8-methoxychromen-4-one
SMILESCOc1c(O)cc(O)c2c(=O)cc(-c3ccc(CCCCCNCC45CC6CC(CC(C6)C4)C5)cc3)oc12
InChIInChI=1S/C32H39NO5/c1-37-30-27(36)14-25(34)29-26(35)15-28(38-31(29)30)24-8-6-20(7-9-24)5-3-2-4-10-33-19-32-16-21-11-22(17-32)13-23(12-21)18-32/h6-9,14-15,21-23,33-34,36H,2-5,10-13,16-19H2,1H3
InChIKeyOKQBWFGJXOPWJV-UHFFFAOYSA-N
XLogP6.40
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,7-dihydroxy-2-[4-(5-hydroxypentyl)phenyl]-8-methoxychromen-4-one
CID 164597629
2-[4-(5-bromopentyl)phenyl]-5,7-dihydroxy-8-methoxychromen-4-one;ethane;methane
CID 164861386
5,7-dihydroxy-8-methoxy-2-phenylchromen-4-one
CID 5281703
5,7-dihydroxy-8-methoxy-2-phenylchromen-4-one;hydrochloride
CID 175431329
7-hydroxy-8-methoxy-4-oxo-2-phenylchromen-5-olate
CID 86289529
8-ethyl-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
CID 130427398
7-hydroxy-5,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromene-6-sulfonic acid
CID 102584177
8-cyclopentyloxy-5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one
CID 155560694
[2-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl] sulfate;tetramethylazanium
CID 178046132
6,7-dimethoxy-2-(4-methoxyphenyl)-5,8-dimethylchromen-4-one
CID 145159791
2-[4-(4-aminobutyl)phenyl]-5,7-dihydroxychromen-4-one
CID 71600014
7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-8-(2-phenylethyl)chromen-4-one
CID 162965681

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(1-adamantylmethylamino)pentyl]phenyl]-5,7-dihydroxy-8-methoxychromen-4-one?
The IUPAC name of 2-[4-[5-(1-adamantylmethylamino)pentyl]phenyl]-5,7-dihydroxy-8-methoxychromen-4-one (CID 164861388) is 2-[4-[5-(1-adamantylmethylamino)pentyl]phenyl]-5,7-dihydroxy-8-methoxychromen-4-one.
What is the SMILES notation for 2-[4-[5-(1-adamantylmethylamino)pentyl]phenyl]-5,7-dihydroxy-8-methoxychromen-4-one?
The canonical SMILES for 2-[4-[5-(1-adamantylmethylamino)pentyl]phenyl]-5,7-dihydroxy-8-methoxychromen-4-one is COc1c(O)cc(O)c2c(=O)cc(-c3ccc(CCCCCNCC45CC6CC(CC(C6)C4)C5)cc3)oc12.
What is the InChIKey of 2-[4-[5-(1-adamantylmethylamino)pentyl]phenyl]-5,7-dihydroxy-8-methoxychromen-4-one?
The InChIKey is OKQBWFGJXOPWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO5/c1-37-30-27(36)14-25(34)29-26(35)15-28(38-31(29)30)24-8-6-20(7-9-24)5-3-2-4-10-33-19-32-16-21-11-22(17-32)13-23(12-21)18-32/h6-9,14-15,21-23,33-34,36H,2-5,10-13,16-19H2,1H3.
What are the key properties of 2-[4-[5-(1-adamantylmethylamino)pentyl]phenyl]-5,7-dihydroxy-8-methoxychromen-4-one?
2-[4-[5-(1-adamantylmethylamino)pentyl]phenyl]-5,7-dihydroxy-8-methoxychromen-4-one has a molecular weight of 517.67 g/mol, XLogP of 6.40, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(1-adamantylmethylamino)pentyl]phenyl]-5,7-dihydroxy-8-methoxychromen-4-one is sourced from PubChem (CID 164861388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).