5-(tert-butyliminomethyl)-7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

C30H39NO6 — CID 143788158

IUPAC5-(tert-butyliminomethyl)-7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILESCCCCCCCCCCc1cc(/C=N/C(C)(C)C)c2c(=O)c(O)c(-c3cc(O)c(O)c(O)c3)oc2c1
InChIInChI=1S/C30H39NO6/c1-5-6-7-8-9-10-11-12-13-19-14-21(18-31-30(2,3)4)25-24(15-19)37-29(28(36)27(25)35)20-16-22(32)26(34)23(33)17-20/h14-18,32-34,36H,5-13H2,1-4H3/b31-18+
InChIKeyKKRDNFNMHVWVNB-FDAWAROLSA-N
MW509.64 g/mol
LogP7.18
Rot. Bonds11

About 5-(tert-butyliminomethyl)-7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

5-(tert-butyliminomethyl)-7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one (PubChem CID 143788158) has the molecular formula C30H39NO6 and a molecular weight of 509.64 g/mol. Its IUPAC name is 5-(tert-butyliminomethyl)-7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name5-(tert-butyliminomethyl)-7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
PubChem CID143788158
Molecular FormulaC30H39NO6
Molecular Weight509.64 g/mol
Exact Mass509.28
IUPAC Name5-(tert-butyliminomethyl)-7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILESCCCCCCCCCCc1cc(/C=N/C(C)(C)C)c2c(=O)c(O)c(-c3cc(O)c(O)c(O)c3)oc2c1
InChIInChI=1S/C30H39NO6/c1-5-6-7-8-9-10-11-12-13-19-14-21(18-31-30(2,3)4)25-24(15-19)37-29(28(36)27(25)35)20-16-22(32)26(34)23(33)17-20/h14-18,32-34,36H,5-13H2,1-4H3/b31-18+
InChIKeyKKRDNFNMHVWVNB-FDAWAROLSA-N
XLogP7.18
TPSA123.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 57.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-tridecylchromen-4-one
CID 58307678
5-hexylbenzene-1,2,3-triol
CID 54026211
7-hexyl-3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one
CID 123768605
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 5281672
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 87194553
3-hydroxy-5-pentyl-2-phenylchromen-4-one
CID 67380018
2-(3,4-dihydroxyphenyl)-3-hydroxy-6-propylchromen-4-one
CID 66521692
7-[(4-tert-butylphenyl)methoxy]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one
CID 142714408
magnesium;hydride;2-hydroxy-5-nonylbenzaldehyde
CID 174742388
bis(2-[(Z)-hydroxyiminomethyl]-6-methyl-4-nonylphenol);methane
CID 172929210
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-(13-hydroxytridecyl)-7-methoxychromen-4-one
CID 68830960
2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
CID 10343070

Frequently Asked Questions

What is the IUPAC name of 5-(tert-butyliminomethyl)-7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?
The IUPAC name of 5-(tert-butyliminomethyl)-7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one (CID 143788158) is 5-(tert-butyliminomethyl)-7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one.
What is the SMILES notation for 5-(tert-butyliminomethyl)-7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?
The canonical SMILES for 5-(tert-butyliminomethyl)-7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one is CCCCCCCCCCc1cc(/C=N/C(C)(C)C)c2c(=O)c(O)c(-c3cc(O)c(O)c(O)c3)oc2c1.
What is the InChIKey of 5-(tert-butyliminomethyl)-7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?
The InChIKey is KKRDNFNMHVWVNB-FDAWAROLSA-N. The full InChI is InChI=1S/C30H39NO6/c1-5-6-7-8-9-10-11-12-13-19-14-21(18-31-30(2,3)4)25-24(15-19)37-29(28(36)27(25)35)20-16-22(32)26(34)23(33)17-20/h14-18,32-34,36H,5-13H2,1-4H3/b31-18+.
What are the key properties of 5-(tert-butyliminomethyl)-7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?
5-(tert-butyliminomethyl)-7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one has a molecular weight of 509.64 g/mol, XLogP of 7.18, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butyliminomethyl)-7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one is sourced from PubChem (CID 143788158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).