2-ethyl-1-[4-[[9-[[4-(2-ethyl-2-hydroxybutanoyl)phenyl]methyl]-2-(pyridine-3-carbonyl)fluoren-9-yl]methyl]phenyl]-2-hydroxybutan-1-one

C45H45NO5 — CID 155365050

IUPAC2-ethyl-1-[4-[[9-[[4-(2-ethyl-2-hydroxybutanoyl)phenyl]methyl]-2-(pyridine-3-carbonyl)fluoren-9-yl]methyl]phenyl]-2-hydroxybutan-1-one
SMILESCCC(O)(CC)C(=O)c1ccc(CC2(Cc3ccc(C(=O)C(O)(CC)CC)cc3)c3ccccc3-c3ccc(C(=O)c4cccnc4)cc32)cc1
InChIInChI=1S/C45H45NO5/c1-5-44(50,6-2)41(48)32-19-15-30(16-20-32)27-43(28-31-17-21-33(22-18-31)42(49)45(51,7-3)8-4)38-14-10-9-13-36(38)37-24-23-34(26-39(37)43)40(47)35-12-11-25-46-29-35/h9-26,29,50-51H,5-8,27-28H2,1-4H3
InChIKeyIJRRCXWWONOMTG-UHFFFAOYSA-N
MW679.86 g/mol
LogP8.53
Rot. Bonds14

About 2-ethyl-1-[4-[[9-[[4-(2-ethyl-2-hydroxybutanoyl)phenyl]methyl]-2-(pyridine-3-carbonyl)fluoren-9-yl]methyl]phenyl]-2-hydroxybutan-1-one

2-ethyl-1-[4-[[9-[[4-(2-ethyl-2-hydroxybutanoyl)phenyl]methyl]-2-(pyridine-3-carbonyl)fluoren-9-yl]methyl]phenyl]-2-hydroxybutan-1-one (PubChem CID 155365050) has the molecular formula C45H45NO5 and a molecular weight of 679.86 g/mol. Its IUPAC name is 2-ethyl-1-[4-[[9-[[4-(2-ethyl-2-hydroxybutanoyl)phenyl]methyl]-2-(pyridine-3-carbonyl)fluoren-9-yl]methyl]phenyl]-2-hydroxybutan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[4-[[9-[[4-(2-ethyl-2-hydroxybutanoyl)phenyl]methyl]-2-(pyridine-3-carbonyl)fluoren-9-yl]methyl]phenyl]-2-hydroxybutan-1-one
PubChem CID155365050
Molecular FormulaC45H45NO5
Molecular Weight679.86 g/mol
Exact Mass679.33
IUPAC Name2-ethyl-1-[4-[[9-[[4-(2-ethyl-2-hydroxybutanoyl)phenyl]methyl]-2-(pyridine-3-carbonyl)fluoren-9-yl]methyl]phenyl]-2-hydroxybutan-1-one
SMILESCCC(O)(CC)C(=O)c1ccc(CC2(Cc3ccc(C(=O)C(O)(CC)CC)cc3)c3ccccc3-c3ccc(C(=O)c4cccnc4)cc32)cc1
InChIInChI=1S/C45H45NO5/c1-5-44(50,6-2)41(48)32-19-15-30(16-20-32)27-43(28-31-17-21-33(22-18-31)42(49)45(51,7-3)8-4)38-14-10-9-13-36(38)37-24-23-34(26-39(37)43)40(47)35-12-11-25-46-29-35/h9-26,29,50-51H,5-8,27-28H2,1-4H3
InChIKeyIJRRCXWWONOMTG-UHFFFAOYSA-N
XLogP8.53
TPSA104.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.86
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-[[9-[[4-(2-ethyl-2-hydroxybutanoyl)phenyl]methyl]-2-(pyridine-3-carbonyl)fluoren-9-yl]methyl]phenyl]-2-hydroxybutan-1-one?
The IUPAC name of 2-ethyl-1-[4-[[9-[[4-(2-ethyl-2-hydroxybutanoyl)phenyl]methyl]-2-(pyridine-3-carbonyl)fluoren-9-yl]methyl]phenyl]-2-hydroxybutan-1-one (CID 155365050) is 2-ethyl-1-[4-[[9-[[4-(2-ethyl-2-hydroxybutanoyl)phenyl]methyl]-2-(pyridine-3-carbonyl)fluoren-9-yl]methyl]phenyl]-2-hydroxybutan-1-one.
What is the SMILES notation for 2-ethyl-1-[4-[[9-[[4-(2-ethyl-2-hydroxybutanoyl)phenyl]methyl]-2-(pyridine-3-carbonyl)fluoren-9-yl]methyl]phenyl]-2-hydroxybutan-1-one?
The canonical SMILES for 2-ethyl-1-[4-[[9-[[4-(2-ethyl-2-hydroxybutanoyl)phenyl]methyl]-2-(pyridine-3-carbonyl)fluoren-9-yl]methyl]phenyl]-2-hydroxybutan-1-one is CCC(O)(CC)C(=O)c1ccc(CC2(Cc3ccc(C(=O)C(O)(CC)CC)cc3)c3ccccc3-c3ccc(C(=O)c4cccnc4)cc32)cc1.
What is the InChIKey of 2-ethyl-1-[4-[[9-[[4-(2-ethyl-2-hydroxybutanoyl)phenyl]methyl]-2-(pyridine-3-carbonyl)fluoren-9-yl]methyl]phenyl]-2-hydroxybutan-1-one?
The InChIKey is IJRRCXWWONOMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45NO5/c1-5-44(50,6-2)41(48)32-19-15-30(16-20-32)27-43(28-31-17-21-33(22-18-31)42(49)45(51,7-3)8-4)38-14-10-9-13-36(38)37-24-23-34(26-39(37)43)40(47)35-12-11-25-46-29-35/h9-26,29,50-51H,5-8,27-28H2,1-4H3.
What are the key properties of 2-ethyl-1-[4-[[9-[[4-(2-ethyl-2-hydroxybutanoyl)phenyl]methyl]-2-(pyridine-3-carbonyl)fluoren-9-yl]methyl]phenyl]-2-hydroxybutan-1-one?
2-ethyl-1-[4-[[9-[[4-(2-ethyl-2-hydroxybutanoyl)phenyl]methyl]-2-(pyridine-3-carbonyl)fluoren-9-yl]methyl]phenyl]-2-hydroxybutan-1-one has a molecular weight of 679.86 g/mol, XLogP of 8.53, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-[[9-[[4-(2-ethyl-2-hydroxybutanoyl)phenyl]methyl]-2-(pyridine-3-carbonyl)fluoren-9-yl]methyl]phenyl]-2-hydroxybutan-1-one is sourced from PubChem (CID 155365050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).