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

C21H21ClO6 — CID 155549520

IUPAC2-(3-chloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde
SMILESCOc1cc(C)c(Cl)c(O)c1C(=O)c1c(C=O)c(O)cc(O)c1CC=C(C)C
InChIInChI=1S/C21H21ClO6/c1-10(2)5-6-12-14(24)8-15(25)13(9-23)17(12)20(26)18-16(28-4)7-11(3)19(22)21(18)27/h5,7-9,24-25,27H,6H2,1-4H3
InChIKeyVEWXMVZOXRGIAH-UHFFFAOYSA-N
MW404.85 g/mol
LogP4.33
Rot. Bonds6

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

2-(3-chloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde (PubChem CID 155549520) has the molecular formula C21H21ClO6 and a molecular weight of 404.85 g/mol. Its IUPAC name is 2-(3-chloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde.

Molecular Properties

Compound Name2-(3-chloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde
PubChem CID155549520
Molecular FormulaC21H21ClO6
Molecular Weight404.85 g/mol
Exact Mass404.10
IUPAC Name2-(3-chloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde
SMILESCOc1cc(C)c(Cl)c(O)c1C(=O)c1c(C=O)c(O)cc(O)c1CC=C(C)C
InChIInChI=1S/C21H21ClO6/c1-10(2)5-6-12-14(24)8-15(25)13(9-23)17(12)20(26)18-16(28-4)7-11(3)19(22)21(18)27/h5,7-9,24-25,27H,6H2,1-4H3
InChIKeyVEWXMVZOXRGIAH-UHFFFAOYSA-N
XLogP4.33
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 54.33
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde?
The IUPAC name of 2-(3-chloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde (CID 155549520) is 2-(3-chloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde.
What is the SMILES notation for 2-(3-chloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde?
The canonical SMILES for 2-(3-chloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde is COc1cc(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-chloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde?
The InChIKey is VEWXMVZOXRGIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClO6/c1-10(2)5-6-12-14(24)8-15(25)13(9-23)17(12)20(26)18-16(28-4)7-11(3)19(22)21(18)27/h5,7-9,24-25,27H,6H2,1-4H3.
What are the key properties of 2-(3-chloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde?
2-(3-chloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde has a molecular weight of 404.85 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde is sourced from PubChem (CID 155549520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).