4-(3,5-dichloro-2,4-dihydroxy-6-pentylbenzoyl)oxy-2-methoxy-6-pentylbenzoic acid

C25H30Cl2O7 — CID 602882

IUPAC4-(3,5-dichloro-2,4-dihydroxy-6-pentylbenzoyl)oxy-2-methoxy-6-pentylbenzoic acid
SMILESCCCCCc1cc(OC(=O)c2c(O)c(Cl)c(O)c(Cl)c2CCCCC)cc(OC)c1C(=O)O
InChIInChI=1S/C25H30Cl2O7/c1-4-6-8-10-14-12-15(13-17(33-3)18(14)24(30)31)34-25(32)19-16(11-9-7-5-2)20(26)23(29)21(27)22(19)28/h12-13,28-29H,4-11H2,1-3H3,(H,30,31)
InChIKeyIDRJMRKONACJDM-UHFFFAOYSA-N
MW513.41 g/mol
LogP6.80
Rot. Bonds12

About 4-(3,5-dichloro-2,4-dihydroxy-6-pentylbenzoyl)oxy-2-methoxy-6-pentylbenzoic acid

4-(3,5-dichloro-2,4-dihydroxy-6-pentylbenzoyl)oxy-2-methoxy-6-pentylbenzoic acid (PubChem CID 602882) has the molecular formula C25H30Cl2O7 and a molecular weight of 513.41 g/mol. Its IUPAC name is 4-(3,5-dichloro-2,4-dihydroxy-6-pentylbenzoyl)oxy-2-methoxy-6-pentylbenzoic acid.

Molecular Properties

Compound Name4-(3,5-dichloro-2,4-dihydroxy-6-pentylbenzoyl)oxy-2-methoxy-6-pentylbenzoic acid
PubChem CID602882
Molecular FormulaC25H30Cl2O7
Molecular Weight513.41 g/mol
Exact Mass512.14
IUPAC Name4-(3,5-dichloro-2,4-dihydroxy-6-pentylbenzoyl)oxy-2-methoxy-6-pentylbenzoic acid
SMILESCCCCCc1cc(OC(=O)c2c(O)c(Cl)c(O)c(Cl)c2CCCCC)cc(OC)c1C(=O)O
InChIInChI=1S/C25H30Cl2O7/c1-4-6-8-10-14-12-15(13-17(33-3)18(14)24(30)31)34-25(32)19-16(11-9-7-5-2)20(26)23(29)21(27)22(19)28/h12-13,28-29H,4-11H2,1-3H3,(H,30,31)
InChIKeyIDRJMRKONACJDM-UHFFFAOYSA-N
XLogP6.80
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.41
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxy-4-methoxycarbonyl-5-pentylphenyl) 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoate
CID 162844945
2,4-dimethoxy-6-pentylbenzoic acid
CID 12658769
3,5-dichloro-2,4-dihydroxy-6-pentylbenzoic acid
CID 606098
4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-2-hydroxy-6-propylbenzoic acid
CID 138756189
2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-propylbenzoic acid
CID 15559746
4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-2-methoxy-6-(2-oxononyl)benzoic acid
CID 11734682
4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid
CID 162956402
2,4-dimethoxy-6-(2-oxoheptyl)benzoic acid
CID 86198434
2,4-dimethoxy-6-pentylphenol
CID 13197794
2-decyl-6-methoxybenzoic acid
CID 20757679
4,5-dichloro-2,3-dihydroxy-6-octylbenzoic acid
CID 87859403
2-hept-6-enyl-4,6-dimethoxybenzoic acid
CID 134858465

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloro-2,4-dihydroxy-6-pentylbenzoyl)oxy-2-methoxy-6-pentylbenzoic acid?
The IUPAC name of 4-(3,5-dichloro-2,4-dihydroxy-6-pentylbenzoyl)oxy-2-methoxy-6-pentylbenzoic acid (CID 602882) is 4-(3,5-dichloro-2,4-dihydroxy-6-pentylbenzoyl)oxy-2-methoxy-6-pentylbenzoic acid.
What is the SMILES notation for 4-(3,5-dichloro-2,4-dihydroxy-6-pentylbenzoyl)oxy-2-methoxy-6-pentylbenzoic acid?
The canonical SMILES for 4-(3,5-dichloro-2,4-dihydroxy-6-pentylbenzoyl)oxy-2-methoxy-6-pentylbenzoic acid is CCCCCc1cc(OC(=O)c2c(O)c(Cl)c(O)c(Cl)c2CCCCC)cc(OC)c1C(=O)O.
What is the InChIKey of 4-(3,5-dichloro-2,4-dihydroxy-6-pentylbenzoyl)oxy-2-methoxy-6-pentylbenzoic acid?
The InChIKey is IDRJMRKONACJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2O7/c1-4-6-8-10-14-12-15(13-17(33-3)18(14)24(30)31)34-25(32)19-16(11-9-7-5-2)20(26)23(29)21(27)22(19)28/h12-13,28-29H,4-11H2,1-3H3,(H,30,31).
What are the key properties of 4-(3,5-dichloro-2,4-dihydroxy-6-pentylbenzoyl)oxy-2-methoxy-6-pentylbenzoic acid?
4-(3,5-dichloro-2,4-dihydroxy-6-pentylbenzoyl)oxy-2-methoxy-6-pentylbenzoic acid has a molecular weight of 513.41 g/mol, XLogP of 6.80, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloro-2,4-dihydroxy-6-pentylbenzoyl)oxy-2-methoxy-6-pentylbenzoic acid is sourced from PubChem (CID 602882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).