CID 58184124

C31H39NO2 — CID 58184124

IUPAC—
SMILES[CH]c1cncc(-c2ccc(C(CC)(CC)c3ccc(OCC(O)C(C)(C)C)c(C)c3)cc2C)c1
InChIInChI=1S/C31H39NO2/c1-9-31(10-2,25-11-13-27(22(4)16-25)24-15-21(3)18-32-19-24)26-12-14-28(23(5)17-26)34-20-29(33)30(6,7)8/h3,11-19,29,33H,9-10,20H2,1-2,4-8H3
InChIKeyUJOMOZSHPAWGNB-UHFFFAOYSA-N
MW457.66 g/mol
LogP7.32
Rot. Bonds8

About CID 58184124

CID 58184124 (PubChem CID 58184124) has the molecular formula C31H39NO2 and a molecular weight of 457.66 g/mol.

Molecular Properties

Compound NameCID 58184124
PubChem CID58184124
Molecular FormulaC31H39NO2
Molecular Weight457.66 g/mol
Exact Mass457.30
IUPAC Name—
SMILES[CH]c1cncc(-c2ccc(C(CC)(CC)c3ccc(OCC(O)C(C)(C)C)c(C)c3)cc2C)c1
InChIInChI=1S/C31H39NO2/c1-9-31(10-2,25-11-13-27(22(4)16-25)24-15-21(3)18-32-19-24)26-12-14-28(23(5)17-26)34-20-29(33)30(6,7)8/h3,11-19,29,33H,9-10,20H2,1-2,4-8H3
InChIKeyUJOMOZSHPAWGNB-UHFFFAOYSA-N
XLogP7.32
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.66
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 15521396
1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol
CID 63467018
methyl 2-[4-[4-[3-[4-(2-hydroxy-3,3-dimethylpentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate
CID 143366084
(2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propane-1,2-diol
CID 102573858
N-hydroxy-4-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butanamide
CID 71616709
N-hydroxy-7-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]heptanamide
CID 71616935
N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]ethanesulfonamide
CID 10005775
N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide
CID 10321987
2-[acetyl-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]amino]acetic acid
CID 11755614
5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N,N-dimethylfuran-2-carboxamide
CID 11315993
N-hydroxy-8-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-8-oxooctanamide
CID 157095786
N-hydroxy-8-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]phenyl]-8-oxooctanamide
CID 157444540

Frequently Asked Questions

What is the IUPAC name of CID 58184124?
The IUPAC name of CID 58184124 (CID 58184124) is not available.
What is the SMILES notation for CID 58184124?
The canonical SMILES for CID 58184124 is [CH]c1cncc(-c2ccc(C(CC)(CC)c3ccc(OCC(O)C(C)(C)C)c(C)c3)cc2C)c1.
What is the InChIKey of CID 58184124?
The InChIKey is UJOMOZSHPAWGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO2/c1-9-31(10-2,25-11-13-27(22(4)16-25)24-15-21(3)18-32-19-24)26-12-14-28(23(5)17-26)34-20-29(33)30(6,7)8/h3,11-19,29,33H,9-10,20H2,1-2,4-8H3.
What are the key properties of CID 58184124?
CID 58184124 has a molecular weight of 457.66 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58184124 is sourced from PubChem (CID 58184124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).