[2-chloro-5-[3-hydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]-(4-propylphenyl)methanediol

C23H29ClO4 — CID 143928541

IUPAC[2-chloro-5-[3-hydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]-(4-propylphenyl)methanediol
SMILESCCCc1ccc(C(O)(O)c2cc(C3CC(O)CC(CO)C3)ccc2Cl)cc1
InChIInChI=1S/C23H29ClO4/c1-2-3-15-4-7-19(8-5-15)23(27,28)21-13-17(6-9-22(21)24)18-10-16(14-25)11-20(26)12-18/h4-9,13,16,18,20,25-28H,2-3,10-12,14H2,1H3
InChIKeyQWHQEUCGWREGEO-UHFFFAOYSA-N
MW404.93 g/mol
LogP3.72
Rot. Bonds6

About [2-chloro-5-[3-hydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]-(4-propylphenyl)methanediol

[2-chloro-5-[3-hydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]-(4-propylphenyl)methanediol (PubChem CID 143928541) has the molecular formula C23H29ClO4 and a molecular weight of 404.93 g/mol. Its IUPAC name is [2-chloro-5-[3-hydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]-(4-propylphenyl)methanediol.

Molecular Properties

Compound Name[2-chloro-5-[3-hydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]-(4-propylphenyl)methanediol
PubChem CID143928541
Molecular FormulaC23H29ClO4
Molecular Weight404.93 g/mol
Exact Mass404.18
IUPAC Name[2-chloro-5-[3-hydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]-(4-propylphenyl)methanediol
SMILESCCCc1ccc(C(O)(O)c2cc(C3CC(O)CC(CO)C3)ccc2Cl)cc1
InChIInChI=1S/C23H29ClO4/c1-2-3-15-4-7-19(8-5-15)23(27,28)21-13-17(6-9-22(21)24)18-10-16(14-25)11-20(26)12-18/h4-9,13,16,18,20,25-28H,2-3,10-12,14H2,1H3
InChIKeyQWHQEUCGWREGEO-UHFFFAOYSA-N
XLogP3.72
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.93
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 [2-chloro-5-[3-hydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]-(4-propylphenyl)methanediol?
The IUPAC name of [2-chloro-5-[3-hydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]-(4-propylphenyl)methanediol (CID 143928541) is [2-chloro-5-[3-hydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]-(4-propylphenyl)methanediol.
What is the SMILES notation for [2-chloro-5-[3-hydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]-(4-propylphenyl)methanediol?
The canonical SMILES for [2-chloro-5-[3-hydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]-(4-propylphenyl)methanediol is CCCc1ccc(C(O)(O)c2cc(C3CC(O)CC(CO)C3)ccc2Cl)cc1.
What is the InChIKey of [2-chloro-5-[3-hydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]-(4-propylphenyl)methanediol?
The InChIKey is QWHQEUCGWREGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClO4/c1-2-3-15-4-7-19(8-5-15)23(27,28)21-13-17(6-9-22(21)24)18-10-16(14-25)11-20(26)12-18/h4-9,13,16,18,20,25-28H,2-3,10-12,14H2,1H3.
What are the key properties of [2-chloro-5-[3-hydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]-(4-propylphenyl)methanediol?
[2-chloro-5-[3-hydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]-(4-propylphenyl)methanediol has a molecular weight of 404.93 g/mol, XLogP of 3.72, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[3-hydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]-(4-propylphenyl)methanediol is sourced from PubChem (CID 143928541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).