3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(pyridin-4-ylmethoxy)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol

C32H41NO2 — CID 69333738

IUPAC3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(pyridin-4-ylmethoxy)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol
SMILESCCC(O)(C=Cc1ccc(C(CC)(CC)c2ccc(OCc3ccncc3)c(C)c2)cc1C)CC
InChIInChI=1S/C32H41NO2/c1-7-31(34,8-2)18-15-27-11-12-28(21-24(27)5)32(9-3,10-4)29-13-14-30(25(6)22-29)35-23-26-16-19-33-20-17-26/h11-22,34H,7-10,23H2,1-6H3
InChIKeyXRFNUNITNIVLIP-UHFFFAOYSA-N
MW471.69 g/mol
LogP7.95
Rot. Bonds11

About 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(pyridin-4-ylmethoxy)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol

3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(pyridin-4-ylmethoxy)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol (PubChem CID 69333738) has the molecular formula C32H41NO2 and a molecular weight of 471.69 g/mol. Its IUPAC name is 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(pyridin-4-ylmethoxy)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol.

Molecular Properties

Compound Name3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(pyridin-4-ylmethoxy)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol
PubChem CID69333738
Molecular FormulaC32H41NO2
Molecular Weight471.69 g/mol
Exact Mass471.31
IUPAC Name3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(pyridin-4-ylmethoxy)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol
SMILESCCC(O)(C=Cc1ccc(C(CC)(CC)c2ccc(OCc3ccncc3)c(C)c2)cc1C)CC
InChIInChI=1S/C32H41NO2/c1-7-31(34,8-2)18-15-27-11-12-28(21-24(27)5)32(9-3,10-4)29-13-14-30(25(6)22-29)35-23-26-16-19-33-20-17-26/h11-22,34H,7-10,23H2,1-6H3
InChIKeyXRFNUNITNIVLIP-UHFFFAOYSA-N
XLogP7.95
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(pyridin-3-ylmethoxy)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol
CID 69335579
5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid
CID 69335317
4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde
CID 143107177
3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol
CID 69334594
N-(2-aminoethyl)-2-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]acetamide
CID 11698672
5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid;methyl 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoate
CID 159897508
[4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2,6-dimethylphenyl]phenyl]methyl formate
CID 58184062
5-[4-[3-[4-[(E)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
CID 69334826
3-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoic acid
CID 57452648
3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol
CID 67065065
(5S)-5-[[4-[3-[4-[(E)-3-hydroxy-3-propylhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 58598493
5-[[4-[3-[4-[(E,3S)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 11496880

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(pyridin-4-ylmethoxy)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol?
The IUPAC name of 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(pyridin-4-ylmethoxy)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol (CID 69333738) is 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(pyridin-4-ylmethoxy)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol.
What is the SMILES notation for 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(pyridin-4-ylmethoxy)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol?
The canonical SMILES for 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(pyridin-4-ylmethoxy)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol is CCC(O)(C=Cc1ccc(C(CC)(CC)c2ccc(OCc3ccncc3)c(C)c2)cc1C)CC.
What is the InChIKey of 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(pyridin-4-ylmethoxy)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol?
The InChIKey is XRFNUNITNIVLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41NO2/c1-7-31(34,8-2)18-15-27-11-12-28(21-24(27)5)32(9-3,10-4)29-13-14-30(25(6)22-29)35-23-26-16-19-33-20-17-26/h11-22,34H,7-10,23H2,1-6H3.
What are the key properties of 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(pyridin-4-ylmethoxy)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol?
3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(pyridin-4-ylmethoxy)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol has a molecular weight of 471.69 g/mol, XLogP of 7.95, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(pyridin-4-ylmethoxy)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol is sourced from PubChem (CID 69333738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).