4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-2-hydroxy-6-propylbenzoic acid

C21H23ClO7 — CID 138756189

IUPAC4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-2-hydroxy-6-propylbenzoic acid
SMILESCCCc1cc(OC(=O)c2c(CCC)cc(OC)c(Cl)c2O)cc(O)c1C(=O)O
InChIInChI=1S/C21H23ClO7/c1-4-6-11-8-13(10-14(23)16(11)20(25)26)29-21(27)17-12(7-5-2)9-15(28-3)18(22)19(17)24/h8-10,23-24H,4-7H2,1-3H3,(H,25,26)
InChIKeyWVJIULQLWBXJKO-UHFFFAOYSA-N
MW422.86 g/mol
LogP4.58
Rot. Bonds8

About 4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-2-hydroxy-6-propylbenzoic acid

4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-2-hydroxy-6-propylbenzoic acid (PubChem CID 138756189) has the molecular formula C21H23ClO7 and a molecular weight of 422.86 g/mol. Its IUPAC name is 4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-2-hydroxy-6-propylbenzoic acid.

Molecular Properties

Compound Name4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-2-hydroxy-6-propylbenzoic acid
PubChem CID138756189
Molecular FormulaC21H23ClO7
Molecular Weight422.86 g/mol
Exact Mass422.11
IUPAC Name4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-2-hydroxy-6-propylbenzoic acid
SMILESCCCc1cc(OC(=O)c2c(CCC)cc(OC)c(Cl)c2O)cc(O)c1C(=O)O
InChIInChI=1S/C21H23ClO7/c1-4-6-11-8-13(10-14(23)16(11)20(25)26)29-21(27)17-12(7-5-2)9-15(28-3)18(22)19(17)24/h8-10,23-24H,4-7H2,1-3H3,(H,25,26)
InChIKeyWVJIULQLWBXJKO-UHFFFAOYSA-N
XLogP4.58
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.86
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-propylbenzoic acid
CID 15559746
3-(2,4-dihydroxy-6-propylbenzoyl)oxy-2-hydroxy-4-methoxy-6-propylbenzoic acid
CID 53439657
4-(3,5-dichloro-2,4-dihydroxy-6-pentylbenzoyl)oxy-2-methoxy-6-pentylbenzoic acid
CID 602882
methyl 2,3-dihydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-6-propylbenzoate
CID 53440872
2-hydroxy-3-(4-hydroxy-2-methoxy-6-propylbenzoyl)oxy-4-methoxy-6-propylbenzoic acid
CID 586814
(3-hydroxy-5-methylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate
CID 170988671
(3-hydroxy-4-methoxycarbonyl-5-pentylphenyl) 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoate
CID 162844945
4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid
CID 162956402
(3-hydroxy-5-pentylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate
CID 139587132
4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-2-methoxy-6-(2-oxononyl)benzoic acid
CID 11734682
2-hydroxy-4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-6-methylbenzoic acid
CID 163039577
2,4-dimethoxy-6-pentylbenzoic acid
CID 12658769

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-2-hydroxy-6-propylbenzoic acid?
The IUPAC name of 4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-2-hydroxy-6-propylbenzoic acid (CID 138756189) is 4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-2-hydroxy-6-propylbenzoic acid.
What is the SMILES notation for 4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-2-hydroxy-6-propylbenzoic acid?
The canonical SMILES for 4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-2-hydroxy-6-propylbenzoic acid is CCCc1cc(OC(=O)c2c(CCC)cc(OC)c(Cl)c2O)cc(O)c1C(=O)O.
What is the InChIKey of 4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-2-hydroxy-6-propylbenzoic acid?
The InChIKey is WVJIULQLWBXJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO7/c1-4-6-11-8-13(10-14(23)16(11)20(25)26)29-21(27)17-12(7-5-2)9-15(28-3)18(22)19(17)24/h8-10,23-24H,4-7H2,1-3H3,(H,25,26).
What are the key properties of 4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-2-hydroxy-6-propylbenzoic acid?
4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-2-hydroxy-6-propylbenzoic acid has a molecular weight of 422.86 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-2-hydroxy-6-propylbenzoic acid is sourced from PubChem (CID 138756189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).