3-[[3-[2-(2-naphthalen-2-yl-3H-pyrrol-5-yl)ethyl]cyclohexyl]oxymethyl]pent-1-en-2-ol

C28H35NO2 — CID 142936388

IUPAC3-[[3-[2-(2-naphthalen-2-yl-3H-pyrrol-5-yl)ethyl]cyclohexyl]oxymethyl]pent-1-en-2-ol
SMILESC=C(O)C(CC)COC1CCCC(CCC2=CCC(c3ccc4ccccc4c3)=N2)C1
InChIInChI=1S/C28H35NO2/c1-3-22(20(2)30)19-31-27-10-6-7-21(17-27)11-14-26-15-16-28(29-26)25-13-12-23-8-4-5-9-24(23)18-25/h4-5,8-9,12-13,15,18,21-22,27,30H,2-3,6-7,10-11,14,16-17,19H2,1H3
InChIKeyRIFZDNSMQOWVTQ-UHFFFAOYSA-N
MW417.59 g/mol
LogP7.37
Rot. Bonds9

About 3-[[3-[2-(2-naphthalen-2-yl-3H-pyrrol-5-yl)ethyl]cyclohexyl]oxymethyl]pent-1-en-2-ol

3-[[3-[2-(2-naphthalen-2-yl-3H-pyrrol-5-yl)ethyl]cyclohexyl]oxymethyl]pent-1-en-2-ol (PubChem CID 142936388) has the molecular formula C28H35NO2 and a molecular weight of 417.59 g/mol. Its IUPAC name is 3-[[3-[2-(2-naphthalen-2-yl-3H-pyrrol-5-yl)ethyl]cyclohexyl]oxymethyl]pent-1-en-2-ol.

Molecular Properties

Compound Name3-[[3-[2-(2-naphthalen-2-yl-3H-pyrrol-5-yl)ethyl]cyclohexyl]oxymethyl]pent-1-en-2-ol
PubChem CID142936388
Molecular FormulaC28H35NO2
Molecular Weight417.59 g/mol
Exact Mass417.27
IUPAC Name3-[[3-[2-(2-naphthalen-2-yl-3H-pyrrol-5-yl)ethyl]cyclohexyl]oxymethyl]pent-1-en-2-ol
SMILESC=C(O)C(CC)COC1CCCC(CCC2=CCC(c3ccc4ccccc4c3)=N2)C1
InChIInChI=1S/C28H35NO2/c1-3-22(20(2)30)19-31-27-10-6-7-21(17-27)11-14-26-15-16-28(29-26)25-13-12-23-8-4-5-9-24(23)18-25/h4-5,8-9,12-13,15,18,21-22,27,30H,2-3,6-7,10-11,14,16-17,19H2,1H3
InChIKeyRIFZDNSMQOWVTQ-UHFFFAOYSA-N
XLogP7.37
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-(cyclopenta-1,3-dien-1-ylmethyl)-7-(3-ethyl-4-methylphenyl)-1-[(3R)-3-methyloxan-4-yl]-5H-2-benzazepine;ethane;molecular hydrogen
CID 143633503
2-benzylidene-5-methyl-4-(3-methylnaphthalen-2-yl)-5H-1,3-oxazole
CID 149629730
[6-Tert-butyl-4-ethenyl-2-(1-methoxybut-3-en-2-yl)-1,2-dimethyl-3-prop-1-en-2-ylbenzo[f]isoquinolin-3-ium-1-yl]methanol
CID 170367869
1-[6-Tert-butyl-2-(1-methoxybut-3-en-2-yl)-1-(methoxymethyl)-1,2-dimethyl-3-prop-1-en-2-ylbenzo[f]isoquinolin-3-ium-4-yl]ethenol
CID 174358080
3-(cyclopenta-1,3-dien-1-ylmethyl)-7-(3-ethyl-4-methylphenyl)-1-[(3R)-3-methyloxan-4-yl]-5H-2-benzazepine
CID 143633504

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-(2-naphthalen-2-yl-3H-pyrrol-5-yl)ethyl]cyclohexyl]oxymethyl]pent-1-en-2-ol?
The IUPAC name of 3-[[3-[2-(2-naphthalen-2-yl-3H-pyrrol-5-yl)ethyl]cyclohexyl]oxymethyl]pent-1-en-2-ol (CID 142936388) is 3-[[3-[2-(2-naphthalen-2-yl-3H-pyrrol-5-yl)ethyl]cyclohexyl]oxymethyl]pent-1-en-2-ol.
What is the SMILES notation for 3-[[3-[2-(2-naphthalen-2-yl-3H-pyrrol-5-yl)ethyl]cyclohexyl]oxymethyl]pent-1-en-2-ol?
The canonical SMILES for 3-[[3-[2-(2-naphthalen-2-yl-3H-pyrrol-5-yl)ethyl]cyclohexyl]oxymethyl]pent-1-en-2-ol is C=C(O)C(CC)COC1CCCC(CCC2=CCC(c3ccc4ccccc4c3)=N2)C1.
What is the InChIKey of 3-[[3-[2-(2-naphthalen-2-yl-3H-pyrrol-5-yl)ethyl]cyclohexyl]oxymethyl]pent-1-en-2-ol?
The InChIKey is RIFZDNSMQOWVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO2/c1-3-22(20(2)30)19-31-27-10-6-7-21(17-27)11-14-26-15-16-28(29-26)25-13-12-23-8-4-5-9-24(23)18-25/h4-5,8-9,12-13,15,18,21-22,27,30H,2-3,6-7,10-11,14,16-17,19H2,1H3.
What are the key properties of 3-[[3-[2-(2-naphthalen-2-yl-3H-pyrrol-5-yl)ethyl]cyclohexyl]oxymethyl]pent-1-en-2-ol?
3-[[3-[2-(2-naphthalen-2-yl-3H-pyrrol-5-yl)ethyl]cyclohexyl]oxymethyl]pent-1-en-2-ol has a molecular weight of 417.59 g/mol, XLogP of 7.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-(2-naphthalen-2-yl-3H-pyrrol-5-yl)ethyl]cyclohexyl]oxymethyl]pent-1-en-2-ol is sourced from PubChem (CID 142936388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).