2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde

C21H20Cl2O6 — CID 10071878

IUPAC2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde
SMILESCOc1c(Cl)c(C)c(Cl)c(O)c1C(=O)c1c(C=O)c(O)cc(O)c1CC=C(C)C
InChIInChI=1S/C21H20Cl2O6/c1-9(2)5-6-11-13(25)7-14(26)12(8-24)15(11)19(27)16-20(28)17(22)10(3)18(23)21(16)29-4/h5,7-8,25-26,28H,6H2,1-4H3
InChIKeyACRANQNXYMAQKJ-UHFFFAOYSA-N
MW439.29 g/mol
LogP4.98
Rot. Bonds6

About 2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde

2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde (PubChem CID 10071878) has the molecular formula C21H20Cl2O6 and a molecular weight of 439.29 g/mol. Its IUPAC name is 2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde.

Molecular Properties

Compound Name2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde
PubChem CID10071878
Molecular FormulaC21H20Cl2O6
Molecular Weight439.29 g/mol
Exact Mass438.06
IUPAC Name2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde
SMILESCOc1c(Cl)c(C)c(Cl)c(O)c1C(=O)c1c(C=O)c(O)cc(O)c1CC=C(C)C
InChIInChI=1S/C21H20Cl2O6/c1-9(2)5-6-11-13(25)7-14(26)12(8-24)15(11)19(27)16-20(28)17(22)10(3)18(23)21(16)29-4/h5,7-8,25-26,28H,6H2,1-4H3
InChIKeyACRANQNXYMAQKJ-UHFFFAOYSA-N
XLogP4.98
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.29
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-Chloro-4,6-dihydroxy-2-methyl-5-((2E,4E)-3-methyl-5-((1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl)-2,4-pentadien-1-yl)benzaldehyde
CID 11258227
Colletochlorin B
CID 6439644
Ilicicolin A
CID 6445117
Ilicicolin C
CID 24094116
Dihydrogeodin
CID 612831
4-O-Methylascochlorin
CID 6441595
5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxofuran-2-yl)-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
CID 10477147
Pannarin
CID 162780
(1'S)-6-O-methyl-7-chloroaverantin
CID 60199737
Griseophenone B
CID 23872096
3-Chloro-4,6-Dihydroxy-5-[(2e,6e,8s)-8-Hydroxy-3,7-Dimethylnona-2,6-Dien-1-Yl]-2-Methylbenzaldehyde
CID 78225359
Methyl 2-[2-(2-Benzylphenyl)ethyl]-3-Chloro-4,6-Dihydroxybenzoate
CID 131704473

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde?
The IUPAC name of 2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde (CID 10071878) is 2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde.
What is the SMILES notation for 2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde?
The canonical SMILES for 2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde is COc1c(Cl)c(C)c(Cl)c(O)c1C(=O)c1c(C=O)c(O)cc(O)c1CC=C(C)C.
What is the InChIKey of 2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde?
The InChIKey is ACRANQNXYMAQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2O6/c1-9(2)5-6-11-13(25)7-14(26)12(8-24)15(11)19(27)16-20(28)17(22)10(3)18(23)21(16)29-4/h5,7-8,25-26,28H,6H2,1-4H3.
What are the key properties of 2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde?
2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde has a molecular weight of 439.29 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde is sourced from PubChem (CID 10071878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).