(3-hydroxy-4-methoxycarbonyl-5-pentylphenyl) 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoate

C25H30Cl2O7 — CID 162844945

IUPAC(3-hydroxy-4-methoxycarbonyl-5-pentylphenyl) 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoate
SMILESCCCCCc1cc(OC(=O)c2c(O)c(Cl)c(O)c(Cl)c2CCCCC)cc(O)c1C(=O)OC
InChIInChI=1S/C25H30Cl2O7/c1-4-6-8-10-14-12-15(13-17(28)18(14)24(31)33-3)34-25(32)19-16(11-9-7-5-2)20(26)23(30)21(27)22(19)29/h12-13,28-30H,4-11H2,1-3H3
InChIKeyKADMFHGFPUAXKC-UHFFFAOYSA-N
MW513.41 g/mol
LogP6.58
Rot. Bonds11

About (3-hydroxy-4-methoxycarbonyl-5-pentylphenyl) 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoate

(3-hydroxy-4-methoxycarbonyl-5-pentylphenyl) 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoate (PubChem CID 162844945) has the molecular formula C25H30Cl2O7 and a molecular weight of 513.41 g/mol. Its IUPAC name is (3-hydroxy-4-methoxycarbonyl-5-pentylphenyl) 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoate.

Molecular Properties

Compound Name(3-hydroxy-4-methoxycarbonyl-5-pentylphenyl) 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoate
PubChem CID162844945
Molecular FormulaC25H30Cl2O7
Molecular Weight513.41 g/mol
Exact Mass512.14
IUPAC Name(3-hydroxy-4-methoxycarbonyl-5-pentylphenyl) 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoate
SMILESCCCCCc1cc(OC(=O)c2c(O)c(Cl)c(O)c(Cl)c2CCCCC)cc(O)c1C(=O)OC
InChIInChI=1S/C25H30Cl2O7/c1-4-6-8-10-14-12-15(13-17(28)18(14)24(31)33-3)34-25(32)19-16(11-9-7-5-2)20(26)23(30)21(27)22(19)29/h12-13,28-30H,4-11H2,1-3H3
InChIKeyKADMFHGFPUAXKC-UHFFFAOYSA-N
XLogP6.58
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.41
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

4-(3,5-dichloro-2,4-dihydroxy-6-pentylbenzoyl)oxy-2-methoxy-6-pentylbenzoic acid
CID 602882
methyl 2-heptyl-4,6-dihydroxybenzoate
CID 14581930
2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-propylbenzoic acid
CID 15559746
[3-hydroxy-4-methoxycarbonyl-5-(2-oxononyl)phenyl] 2,4-dihydroxy-6-(2-oxononyl)benzoate
CID 162848663
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-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-2-hydroxy-6-propylbenzoic acid
CID 138756189
3,5-dichloro-2,4-dihydroxy-6-pentylbenzoic acid
CID 606098
methyl 2,3-dihydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-6-propylbenzoate
CID 53440872
(3-hydroxy-5-methylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate
CID 170988671
dimethyl 5-butyl-2-ethyl-4-hydroxybenzene-1,3-dicarboxylate
CID 42640367
chloro 4-chloro-2,3-dihydroxy-5,6-dioctylbenzoate
CID 87859573

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-methoxycarbonyl-5-pentylphenyl) 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoate?
The IUPAC name of (3-hydroxy-4-methoxycarbonyl-5-pentylphenyl) 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoate (CID 162844945) is (3-hydroxy-4-methoxycarbonyl-5-pentylphenyl) 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoate.
What is the SMILES notation for (3-hydroxy-4-methoxycarbonyl-5-pentylphenyl) 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoate?
The canonical SMILES for (3-hydroxy-4-methoxycarbonyl-5-pentylphenyl) 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoate is CCCCCc1cc(OC(=O)c2c(O)c(Cl)c(O)c(Cl)c2CCCCC)cc(O)c1C(=O)OC.
What is the InChIKey of (3-hydroxy-4-methoxycarbonyl-5-pentylphenyl) 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoate?
The InChIKey is KADMFHGFPUAXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2O7/c1-4-6-8-10-14-12-15(13-17(28)18(14)24(31)33-3)34-25(32)19-16(11-9-7-5-2)20(26)23(30)21(27)22(19)29/h12-13,28-30H,4-11H2,1-3H3.
What are the key properties of (3-hydroxy-4-methoxycarbonyl-5-pentylphenyl) 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoate?
(3-hydroxy-4-methoxycarbonyl-5-pentylphenyl) 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoate has a molecular weight of 513.41 g/mol, XLogP of 6.58, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-methoxycarbonyl-5-pentylphenyl) 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoate is sourced from PubChem (CID 162844945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).