2-(3-chloro-2,6-dihydroxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde

C20H19ClO6 — CID 155530617

IUPAC2-(3-chloro-2,6-dihydroxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde
SMILESCC(C)=CCc1c(O)cc(O)c(C=O)c1C(=O)c1c(O)cc(C)c(Cl)c1O
InChIInChI=1S/C20H19ClO6/c1-9(2)4-5-11-13(23)7-14(24)12(8-22)16(11)19(26)17-15(25)6-10(3)18(21)20(17)27/h4,6-8,23-25,27H,5H2,1-3H3
InChIKeyRYCFVSWWKSWKTH-UHFFFAOYSA-N
MW390.82 g/mol
LogP4.02
Rot. Bonds5

About 2-(3-chloro-2,6-dihydroxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde

2-(3-chloro-2,6-dihydroxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde (PubChem CID 155530617) has the molecular formula C20H19ClO6 and a molecular weight of 390.82 g/mol. Its IUPAC name is 2-(3-chloro-2,6-dihydroxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde.

Molecular Properties

Compound Name2-(3-chloro-2,6-dihydroxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde
PubChem CID155530617
Molecular FormulaC20H19ClO6
Molecular Weight390.82 g/mol
Exact Mass390.09
IUPAC Name2-(3-chloro-2,6-dihydroxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde
SMILESCC(C)=CCc1c(O)cc(O)c(C=O)c1C(=O)c1c(O)cc(C)c(Cl)c1O
InChIInChI=1S/C20H19ClO6/c1-9(2)4-5-11-13(23)7-14(24)12(8-22)16(11)19(26)17-15(25)6-10(3)18(21)20(17)27/h4,6-8,23-25,27H,5H2,1-3H3
InChIKeyRYCFVSWWKSWKTH-UHFFFAOYSA-N
XLogP4.02
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 54.02
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2,6-dihydroxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde?
The IUPAC name of 2-(3-chloro-2,6-dihydroxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde (CID 155530617) is 2-(3-chloro-2,6-dihydroxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde.
What is the SMILES notation for 2-(3-chloro-2,6-dihydroxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde?
The canonical SMILES for 2-(3-chloro-2,6-dihydroxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde is CC(C)=CCc1c(O)cc(O)c(C=O)c1C(=O)c1c(O)cc(C)c(Cl)c1O.
What is the InChIKey of 2-(3-chloro-2,6-dihydroxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde?
The InChIKey is RYCFVSWWKSWKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO6/c1-9(2)4-5-11-13(23)7-14(24)12(8-22)16(11)19(26)17-15(25)6-10(3)18(21)20(17)27/h4,6-8,23-25,27H,5H2,1-3H3.
What are the key properties of 2-(3-chloro-2,6-dihydroxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde?
2-(3-chloro-2,6-dihydroxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde has a molecular weight of 390.82 g/mol, XLogP of 4.02, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2,6-dihydroxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde is sourced from PubChem (CID 155530617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).