N-[4-[2-[2-(4,8-dimethylnonyl)-6-hydroxy-2-methyl-3,4-dihydrochromen-7-yl]ethyl]phenyl]-2,2,2-trifluoroacetamide

C31H42F3NO3 — CID 91704061

IUPACN-[4-[2-[2-(4,8-dimethylnonyl)-6-hydroxy-2-methyl-3,4-dihydrochromen-7-yl]ethyl]phenyl]-2,2,2-trifluoroacetamide
SMILESCC(C)CCCC(C)CCCC1(C)CCc2cc(O)c(CCc3ccc(NC(=O)C(F)(F)F)cc3)cc2O1
InChIInChI=1S/C31H42F3NO3/c1-21(2)7-5-8-22(3)9-6-17-30(4)18-16-25-19-27(36)24(20-28(25)38-30)13-10-23-11-14-26(15-12-23)35-29(37)31(32,33)34/h11-12,14-15,19-22,36H,5-10,13,16-18H2,1-4H3,(H,35,37)
InChIKeyXSUYOQPZCYKRBV-UHFFFAOYSA-N
MW533.68 g/mol
LogP8.39
Rot. Bonds12

About N-[4-[2-[2-(4,8-dimethylnonyl)-6-hydroxy-2-methyl-3,4-dihydrochromen-7-yl]ethyl]phenyl]-2,2,2-trifluoroacetamide

N-[4-[2-[2-(4,8-dimethylnonyl)-6-hydroxy-2-methyl-3,4-dihydrochromen-7-yl]ethyl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 91704061) has the molecular formula C31H42F3NO3 and a molecular weight of 533.68 g/mol. Its IUPAC name is N-[4-[2-[2-(4,8-dimethylnonyl)-6-hydroxy-2-methyl-3,4-dihydrochromen-7-yl]ethyl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[2-[2-(4,8-dimethylnonyl)-6-hydroxy-2-methyl-3,4-dihydrochromen-7-yl]ethyl]phenyl]-2,2,2-trifluoroacetamide
PubChem CID91704061
Molecular FormulaC31H42F3NO3
Molecular Weight533.68 g/mol
Exact Mass533.31
IUPAC NameN-[4-[2-[2-(4,8-dimethylnonyl)-6-hydroxy-2-methyl-3,4-dihydrochromen-7-yl]ethyl]phenyl]-2,2,2-trifluoroacetamide
SMILESCC(C)CCCC(C)CCCC1(C)CCc2cc(O)c(CCc3ccc(NC(=O)C(F)(F)F)cc3)cc2O1
InChIInChI=1S/C31H42F3NO3/c1-21(2)7-5-8-22(3)9-6-17-30(4)18-16-25-19-27(36)24(20-28(25)38-30)13-10-23-11-14-26(15-12-23)35-29(37)31(32,33)34/h11-12,14-15,19-22,36H,5-10,13,16-18H2,1-4H3,(H,35,37)
InChIKeyXSUYOQPZCYKRBV-UHFFFAOYSA-N
XLogP8.39
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(4,8-dimethylnonyl)-6-hydroxy-2-methyl-3,4-dihydrochromen-7-yl]ethyl]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[2-[2-(4,8-dimethylnonyl)-6-hydroxy-2-methyl-3,4-dihydrochromen-7-yl]ethyl]phenyl]-2,2,2-trifluoroacetamide (CID 91704061) is N-[4-[2-[2-(4,8-dimethylnonyl)-6-hydroxy-2-methyl-3,4-dihydrochromen-7-yl]ethyl]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[2-[2-(4,8-dimethylnonyl)-6-hydroxy-2-methyl-3,4-dihydrochromen-7-yl]ethyl]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[2-[2-(4,8-dimethylnonyl)-6-hydroxy-2-methyl-3,4-dihydrochromen-7-yl]ethyl]phenyl]-2,2,2-trifluoroacetamide is CC(C)CCCC(C)CCCC1(C)CCc2cc(O)c(CCc3ccc(NC(=O)C(F)(F)F)cc3)cc2O1.
What is the InChIKey of N-[4-[2-[2-(4,8-dimethylnonyl)-6-hydroxy-2-methyl-3,4-dihydrochromen-7-yl]ethyl]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is XSUYOQPZCYKRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F3NO3/c1-21(2)7-5-8-22(3)9-6-17-30(4)18-16-25-19-27(36)24(20-28(25)38-30)13-10-23-11-14-26(15-12-23)35-29(37)31(32,33)34/h11-12,14-15,19-22,36H,5-10,13,16-18H2,1-4H3,(H,35,37).
What are the key properties of N-[4-[2-[2-(4,8-dimethylnonyl)-6-hydroxy-2-methyl-3,4-dihydrochromen-7-yl]ethyl]phenyl]-2,2,2-trifluoroacetamide?
N-[4-[2-[2-(4,8-dimethylnonyl)-6-hydroxy-2-methyl-3,4-dihydrochromen-7-yl]ethyl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 533.68 g/mol, XLogP of 8.39, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(4,8-dimethylnonyl)-6-hydroxy-2-methyl-3,4-dihydrochromen-7-yl]ethyl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 91704061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).