[6-[2-(4-butylcyclohexyl)ethyl]-3-pyridinyl] 4-propoxybenzoate

C27H37NO3 — CID 150100464

IUPAC[6-[2-(4-butylcyclohexyl)ethyl]-3-pyridinyl] 4-propoxybenzoate
SMILESCCCCC1CCC(CCc2ccc(OC(=O)c3ccc(OCCC)cc3)cn2)CC1
InChIInChI=1S/C27H37NO3/c1-3-5-6-21-7-9-22(10-8-21)11-14-24-15-18-26(20-28-24)31-27(29)23-12-16-25(17-13-23)30-19-4-2/h12-13,15-18,20-22H,3-11,14,19H2,1-2H3
InChIKeyDVCZJWWRZULOFG-UHFFFAOYSA-N
MW423.60 g/mol
LogP7.02
Rot. Bonds11

About [6-[2-(4-butylcyclohexyl)ethyl]-3-pyridinyl] 4-propoxybenzoate

[6-[2-(4-butylcyclohexyl)ethyl]-3-pyridinyl] 4-propoxybenzoate (PubChem CID 150100464) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is [6-[2-(4-butylcyclohexyl)ethyl]-3-pyridinyl] 4-propoxybenzoate.

Molecular Properties

Compound Name[6-[2-(4-butylcyclohexyl)ethyl]-3-pyridinyl] 4-propoxybenzoate
PubChem CID150100464
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Name[6-[2-(4-butylcyclohexyl)ethyl]-3-pyridinyl] 4-propoxybenzoate
SMILESCCCCC1CCC(CCc2ccc(OC(=O)c3ccc(OCCC)cc3)cn2)CC1
InChIInChI=1S/C27H37NO3/c1-3-5-6-21-7-9-22(10-8-21)11-14-24-15-18-26(20-28-24)31-27(29)23-12-16-25(17-13-23)30-19-4-2/h12-13,15-18,20-22H,3-11,14,19H2,1-2H3
InChIKeyDVCZJWWRZULOFG-UHFFFAOYSA-N
XLogP7.02
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [6-[2-(4-butylcyclohexyl)ethyl]-3-pyridinyl] 4-propoxybenzoate with MolForge

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Related Compounds

(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
[4-[2-(4-hydroxycyclohexyl)ethyl]phenyl] 4-decoxybenzoate
CID 139775417
methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54374946
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(5-methylheptoxy)benzoate
CID 67912903
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-propoxybenzoate
CID 56629118
(6-methyl-3-pyridinyl) 4-pentoxybenzoate
CID 4299217
[4-[3-(4-propylcyclohexyl)propoxy]phenyl] 4-pent-4-enoxybenzoate
CID 54142855
heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate
CID 54434645
2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-5-propoxypyrimidine
CID 19839720
(4-propoxyphenyl) 4-[3-[hydroxy(dimethyl)silyl]propoxy]benzoate
CID 54221559
[4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]phenyl] 4-octoxybenzoate
CID 67946240

Frequently Asked Questions

What is the IUPAC name of [6-[2-(4-butylcyclohexyl)ethyl]-3-pyridinyl] 4-propoxybenzoate?
The IUPAC name of [6-[2-(4-butylcyclohexyl)ethyl]-3-pyridinyl] 4-propoxybenzoate (CID 150100464) is [6-[2-(4-butylcyclohexyl)ethyl]-3-pyridinyl] 4-propoxybenzoate.
What is the SMILES notation for [6-[2-(4-butylcyclohexyl)ethyl]-3-pyridinyl] 4-propoxybenzoate?
The canonical SMILES for [6-[2-(4-butylcyclohexyl)ethyl]-3-pyridinyl] 4-propoxybenzoate is CCCCC1CCC(CCc2ccc(OC(=O)c3ccc(OCCC)cc3)cn2)CC1.
What is the InChIKey of [6-[2-(4-butylcyclohexyl)ethyl]-3-pyridinyl] 4-propoxybenzoate?
The InChIKey is DVCZJWWRZULOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3/c1-3-5-6-21-7-9-22(10-8-21)11-14-24-15-18-26(20-28-24)31-27(29)23-12-16-25(17-13-23)30-19-4-2/h12-13,15-18,20-22H,3-11,14,19H2,1-2H3.
What are the key properties of [6-[2-(4-butylcyclohexyl)ethyl]-3-pyridinyl] 4-propoxybenzoate?
[6-[2-(4-butylcyclohexyl)ethyl]-3-pyridinyl] 4-propoxybenzoate has a molecular weight of 423.60 g/mol, XLogP of 7.02, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(4-butylcyclohexyl)ethyl]-3-pyridinyl] 4-propoxybenzoate is sourced from PubChem (CID 150100464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).