3-[4-amino-3-hydroxy-5-methoxy-2,6-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one

C26H29NO6 — CID 5281802

IUPAC3-[4-amino-3-hydroxy-5-methoxy-2,6-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one
SMILESCOc1c(N)c(O)c(CC=C(C)C)c(-c2coc3cc(O)cc(O)c3c2=O)c1CC=C(C)C
InChIInChI=1S/C26H29NO6/c1-13(2)6-8-16-21(17(9-7-14(3)4)26(32-5)23(27)25(16)31)18-12-33-20-11-15(28)10-19(29)22(20)24(18)30/h6-7,10-12,28-29,31H,8-9,27H2,1-5H3
InChIKeyFZVQFYVMVHEMPU-UHFFFAOYSA-N
MW451.52 g/mol
LogP5.18
Rot. Bonds6

About 3-[4-amino-3-hydroxy-5-methoxy-2,6-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one

3-[4-amino-3-hydroxy-5-methoxy-2,6-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one (PubChem CID 5281802) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is 3-[4-amino-3-hydroxy-5-methoxy-2,6-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one.

Molecular Properties

Compound Name3-[4-amino-3-hydroxy-5-methoxy-2,6-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one
PubChem CID5281802
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Name3-[4-amino-3-hydroxy-5-methoxy-2,6-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one
SMILESCOc1c(N)c(O)c(CC=C(C)C)c(-c2coc3cc(O)cc(O)c3c2=O)c1CC=C(C)C
InChIInChI=1S/C26H29NO6/c1-13(2)6-8-16-21(17(9-7-14(3)4)26(32-5)23(27)25(16)31)18-12-33-20-11-15(28)10-19(29)22(20)24(18)30/h6-7,10-12,28-29,31H,8-9,27H2,1-5H3
InChIKeyFZVQFYVMVHEMPU-UHFFFAOYSA-N
XLogP5.18
TPSA126.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[4-amino-3-hydroxy-5-methoxy-2,6-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one with MolForge

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Related Compounds

Navicet Pink RF
CID 16927
9,10-Anthracenedione, 1-amino-4-hydroxy-2-(2-phenoxyethoxy)-
CID 87107
E-3-(3-azanyl-4-methoxy-phenyl)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)prop-2-en-1-one
CID 72188750
Benzenepropanoic acid, 4-((1-amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthracenyl)oxy)-3-methyl-, methyl ester
CID 85441
9,10-Anthracenedione, 1-amino-4-hydroxy-2-(3-hydroxybutoxy)-
CID 102955
9,10-Anthracenedione, 1-amino-4-hydroxy-2-[(6-hydroxyhexyl)oxy]-
CID 118617
9,10-Anthracenedione, 1-amino-4-hydroxy-2-(2-hydroxyethoxy)-
CID 87341
6-Amino-5,7-dihydroxyflavone
CID 11242643
(3-Amino-2,4-dimethoxyphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 54754342
(3-Amino-2,4-dimethoxyphenyl)-(2,4,5-trifluoro-3-methoxyphenyl)methanone
CID 71659109
(E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;hydrochloride
CID 91972037
(E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;sulfuric acid
CID 118715138

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-hydroxy-5-methoxy-2,6-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one?
The IUPAC name of 3-[4-amino-3-hydroxy-5-methoxy-2,6-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one (CID 5281802) is 3-[4-amino-3-hydroxy-5-methoxy-2,6-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one.
What is the SMILES notation for 3-[4-amino-3-hydroxy-5-methoxy-2,6-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one?
The canonical SMILES for 3-[4-amino-3-hydroxy-5-methoxy-2,6-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one is COc1c(N)c(O)c(CC=C(C)C)c(-c2coc3cc(O)cc(O)c3c2=O)c1CC=C(C)C.
What is the InChIKey of 3-[4-amino-3-hydroxy-5-methoxy-2,6-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one?
The InChIKey is FZVQFYVMVHEMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO6/c1-13(2)6-8-16-21(17(9-7-14(3)4)26(32-5)23(27)25(16)31)18-12-33-20-11-15(28)10-19(29)22(20)24(18)30/h6-7,10-12,28-29,31H,8-9,27H2,1-5H3.
What are the key properties of 3-[4-amino-3-hydroxy-5-methoxy-2,6-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one?
3-[4-amino-3-hydroxy-5-methoxy-2,6-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one has a molecular weight of 451.52 g/mol, XLogP of 5.18, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-hydroxy-5-methoxy-2,6-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 5281802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).