3-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-5-(hydroxymethyl)cyclohexan-1-ol

C23H29ClO2 — CID 134484877

IUPAC3-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-5-(hydroxymethyl)cyclohexan-1-ol
SMILESCCCc1ccc(Cc2cc(C3CC(O)CC(CO)C3)ccc2Cl)cc1
InChIInChI=1S/C23H29ClO2/c1-2-3-16-4-6-17(7-5-16)10-21-13-19(8-9-23(21)24)20-11-18(15-25)12-22(26)14-20/h4-9,13,18,20,22,25-26H,2-3,10-12,14-15H2,1H3
InChIKeyPBESMAUHBMLCKH-UHFFFAOYSA-N
MW372.94 g/mol
LogP5.12
Rot. Bonds6

About 3-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-5-(hydroxymethyl)cyclohexan-1-ol

3-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-5-(hydroxymethyl)cyclohexan-1-ol (PubChem CID 134484877) has the molecular formula C23H29ClO2 and a molecular weight of 372.94 g/mol. Its IUPAC name is 3-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-5-(hydroxymethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name3-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-5-(hydroxymethyl)cyclohexan-1-ol
PubChem CID134484877
Molecular FormulaC23H29ClO2
Molecular Weight372.94 g/mol
Exact Mass372.19
IUPAC Name3-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-5-(hydroxymethyl)cyclohexan-1-ol
SMILESCCCc1ccc(Cc2cc(C3CC(O)CC(CO)C3)ccc2Cl)cc1
InChIInChI=1S/C23H29ClO2/c1-2-3-16-4-6-17(7-5-16)10-21-13-19(8-9-23(21)24)20-11-18(15-25)12-22(26)14-20/h4-9,13,18,20,22,25-26H,2-3,10-12,14-15H2,1H3
InChIKeyPBESMAUHBMLCKH-UHFFFAOYSA-N
XLogP5.12
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.94
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-chloro-5-[3-hydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]-(4-propylphenyl)methanediol
CID 143928541
1-chloro-4-(3,5-dimethylcyclohexyl)-2-[(4-propylphenyl)methyl]benzene
CID 146415253
4-[[2-ethyl-5-[3-hydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]methyl]phenol
CID 145407345
(1S,2R,3R,4R,6S)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-deuterio-4-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 45107747
(5S,6R,7R,8S)-5-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol
CID 147438965
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
butan-1-ol;(2R,4R,6S)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143726294
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane
CID 143959113
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-deuterio-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45101269
1-chloro-4-(5-ethyl-2,3-dimethylcyclohexyl)-2-[(4-heptylphenyl)methyl]benzene
CID 170020747
acetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol
CID 145480632

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-5-(hydroxymethyl)cyclohexan-1-ol?
The IUPAC name of 3-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-5-(hydroxymethyl)cyclohexan-1-ol (CID 134484877) is 3-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-5-(hydroxymethyl)cyclohexan-1-ol.
What is the SMILES notation for 3-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-5-(hydroxymethyl)cyclohexan-1-ol?
The canonical SMILES for 3-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-5-(hydroxymethyl)cyclohexan-1-ol is CCCc1ccc(Cc2cc(C3CC(O)CC(CO)C3)ccc2Cl)cc1.
What is the InChIKey of 3-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-5-(hydroxymethyl)cyclohexan-1-ol?
The InChIKey is PBESMAUHBMLCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClO2/c1-2-3-16-4-6-17(7-5-16)10-21-13-19(8-9-23(21)24)20-11-18(15-25)12-22(26)14-20/h4-9,13,18,20,22,25-26H,2-3,10-12,14-15H2,1H3.
What are the key properties of 3-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-5-(hydroxymethyl)cyclohexan-1-ol?
3-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-5-(hydroxymethyl)cyclohexan-1-ol has a molecular weight of 372.94 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-5-(hydroxymethyl)cyclohexan-1-ol is sourced from PubChem (CID 134484877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).