2-[4-(5-bromopentyl)phenyl]-5,7-dihydroxy-8-methoxychromen-4-one;ethane;methane

C26H37BrO5 — CID 164861386

IUPAC2-[4-(5-bromopentyl)phenyl]-5,7-dihydroxy-8-methoxychromen-4-one;ethane;methane
SMILESC.CC.CC.COc1c(O)cc(O)c2c(=O)cc(-c3ccc(CCCCCBr)cc3)oc12
InChIInChI=1S/C21H21BrO5.2C2H6.CH4/c1-26-20-17(25)11-15(23)19-16(24)12-18(27-21(19)20)14-8-6-13(7-9-14)5-3-2-4-10-22;2*1-2;/h6-9,11-12,23,25H,2-5,10H2,1H3;2*1-2H3;1H4
InChIKeyUYGHBXNHGNMBII-UHFFFAOYSA-N
MW509.48 g/mol
LogP7.68
Rot. Bonds7

About 2-[4-(5-bromopentyl)phenyl]-5,7-dihydroxy-8-methoxychromen-4-one;ethane;methane

2-[4-(5-bromopentyl)phenyl]-5,7-dihydroxy-8-methoxychromen-4-one;ethane;methane (PubChem CID 164861386) has the molecular formula C26H37BrO5 and a molecular weight of 509.48 g/mol. Its IUPAC name is 2-[4-(5-bromopentyl)phenyl]-5,7-dihydroxy-8-methoxychromen-4-one;ethane;methane.

Molecular Properties

Compound Name2-[4-(5-bromopentyl)phenyl]-5,7-dihydroxy-8-methoxychromen-4-one;ethane;methane
PubChem CID164861386
Molecular FormulaC26H37BrO5
Molecular Weight509.48 g/mol
Exact Mass508.18
IUPAC Name2-[4-(5-bromopentyl)phenyl]-5,7-dihydroxy-8-methoxychromen-4-one;ethane;methane
SMILESC.CC.CC.COc1c(O)cc(O)c2c(=O)cc(-c3ccc(CCCCCBr)cc3)oc12
InChIInChI=1S/C21H21BrO5.2C2H6.CH4/c1-26-20-17(25)11-15(23)19-16(24)12-18(27-21(19)20)14-8-6-13(7-9-14)5-3-2-4-10-22;2*1-2;/h6-9,11-12,23,25H,2-5,10H2,1H3;2*1-2H3;1H4
InChIKeyUYGHBXNHGNMBII-UHFFFAOYSA-N
XLogP7.68
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.48
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-(1-adamantylmethylamino)pentyl]phenyl]-5,7-dihydroxy-8-methoxychromen-4-one
CID 164861388
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
2-(3,4-dimethoxyphenyl)-5,7,8-trihydroxychromen-4-one
CID 71403910
2-[4-(4-aminobutyl)phenyl]-5,7-dihydroxychromen-4-one
CID 71600014
8-cyclopentyloxy-5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one
CID 155560694
5,7-dihydroxy-2-(4-methoxyphenyl)-8-prop-1-ynylchromen-4-one
CID 175811145
8-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 165429824
8-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 130234050

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromopentyl)phenyl]-5,7-dihydroxy-8-methoxychromen-4-one;ethane;methane?
The IUPAC name of 2-[4-(5-bromopentyl)phenyl]-5,7-dihydroxy-8-methoxychromen-4-one;ethane;methane (CID 164861386) is 2-[4-(5-bromopentyl)phenyl]-5,7-dihydroxy-8-methoxychromen-4-one;ethane;methane.
What is the SMILES notation for 2-[4-(5-bromopentyl)phenyl]-5,7-dihydroxy-8-methoxychromen-4-one;ethane;methane?
The canonical SMILES for 2-[4-(5-bromopentyl)phenyl]-5,7-dihydroxy-8-methoxychromen-4-one;ethane;methane is C.CC.CC.COc1c(O)cc(O)c2c(=O)cc(-c3ccc(CCCCCBr)cc3)oc12.
What is the InChIKey of 2-[4-(5-bromopentyl)phenyl]-5,7-dihydroxy-8-methoxychromen-4-one;ethane;methane?
The InChIKey is UYGHBXNHGNMBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrO5.2C2H6.CH4/c1-26-20-17(25)11-15(23)19-16(24)12-18(27-21(19)20)14-8-6-13(7-9-14)5-3-2-4-10-22;2*1-2;/h6-9,11-12,23,25H,2-5,10H2,1H3;2*1-2H3;1H4.
What are the key properties of 2-[4-(5-bromopentyl)phenyl]-5,7-dihydroxy-8-methoxychromen-4-one;ethane;methane?
2-[4-(5-bromopentyl)phenyl]-5,7-dihydroxy-8-methoxychromen-4-one;ethane;methane has a molecular weight of 509.48 g/mol, XLogP of 7.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromopentyl)phenyl]-5,7-dihydroxy-8-methoxychromen-4-one;ethane;methane is sourced from PubChem (CID 164861386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).