5-(3,4-dichlorophenyl)pentane-1,1,2,3-tetrol;4-phenylbenzoic acid

C24H24Cl2O6 — CID 155706395

IUPAC5-(3,4-dichlorophenyl)pentane-1,1,2,3-tetrol;4-phenylbenzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2)cc1.OC(O)C(O)C(O)CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H10O2.C11H14Cl2O4/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;12-7-3-1-6(5-8(7)13)2-4-9(14)10(15)11(16)17/h1-9H,(H,14,15);1,3,5,9-11,14-17H,2,4H2
InChIKeyWAEUWQLQLFMQPW-UHFFFAOYSA-N
MW479.36 g/mol
LogP4.01
Rot. Bonds7

About 5-(3,4-dichlorophenyl)pentane-1,1,2,3-tetrol;4-phenylbenzoic acid

5-(3,4-dichlorophenyl)pentane-1,1,2,3-tetrol;4-phenylbenzoic acid (PubChem CID 155706395) has the molecular formula C24H24Cl2O6 and a molecular weight of 479.36 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)pentane-1,1,2,3-tetrol;4-phenylbenzoic acid.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)pentane-1,1,2,3-tetrol;4-phenylbenzoic acid
PubChem CID155706395
Molecular FormulaC24H24Cl2O6
Molecular Weight479.36 g/mol
Exact Mass478.09
IUPAC Name5-(3,4-dichlorophenyl)pentane-1,1,2,3-tetrol;4-phenylbenzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2)cc1.OC(O)C(O)C(O)CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H10O2.C11H14Cl2O4/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;12-7-3-1-6(5-8(7)13)2-4-9(14)10(15)11(16)17/h1-9H,(H,14,15);1,3,5,9-11,14-17H,2,4H2
InChIKeyWAEUWQLQLFMQPW-UHFFFAOYSA-N
XLogP4.01
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 54.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)pentane-1,1,2,3-tetrol;4-phenylbenzoic acid?
The IUPAC name of 5-(3,4-dichlorophenyl)pentane-1,1,2,3-tetrol;4-phenylbenzoic acid (CID 155706395) is 5-(3,4-dichlorophenyl)pentane-1,1,2,3-tetrol;4-phenylbenzoic acid.
What is the SMILES notation for 5-(3,4-dichlorophenyl)pentane-1,1,2,3-tetrol;4-phenylbenzoic acid?
The canonical SMILES for 5-(3,4-dichlorophenyl)pentane-1,1,2,3-tetrol;4-phenylbenzoic acid is O=C(O)c1ccc(-c2ccccc2)cc1.OC(O)C(O)C(O)CCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-(3,4-dichlorophenyl)pentane-1,1,2,3-tetrol;4-phenylbenzoic acid?
The InChIKey is WAEUWQLQLFMQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2.C11H14Cl2O4/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;12-7-3-1-6(5-8(7)13)2-4-9(14)10(15)11(16)17/h1-9H,(H,14,15);1,3,5,9-11,14-17H,2,4H2.
What are the key properties of 5-(3,4-dichlorophenyl)pentane-1,1,2,3-tetrol;4-phenylbenzoic acid?
5-(3,4-dichlorophenyl)pentane-1,1,2,3-tetrol;4-phenylbenzoic acid has a molecular weight of 479.36 g/mol, XLogP of 4.01, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)pentane-1,1,2,3-tetrol;4-phenylbenzoic acid is sourced from PubChem (CID 155706395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).