4-[3-[[5,9-bis[[3-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]phenyl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one

C42H42F9N3O6 — CID 162586041

IUPAC4-[3-[[5,9-bis[[3-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]phenyl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
SMILESO=C(C=C(O)c1cccc(CN2CCCN(Cc3cccc(C(O)=CC(=O)C(F)(F)F)c3)CCCN(Cc3cccc(C(O)=CC(=O)C(F)(F)F)c3)CCC2)c1)C(F)(F)F
InChIInChI=1S/C42H42F9N3O6/c43-40(44,45)37(58)22-34(55)31-10-1-7-28(19-31)25-52-13-4-15-53(26-29-8-2-11-32(20-29)35(56)23-38(59)41(46,47)48)17-6-18-54(16-5-14-52)27-30-9-3-12-33(21-30)36(57)24-39(60)42(49,50)51/h1-3,7-12,19-24,55-57H,4-6,13-18,25-27H2
InChIKeyREWIXUWONMVCTM-UHFFFAOYSA-N
MW855.80 g/mol
LogP8.77
Rot. Bonds12

About 4-[3-[[5,9-bis[[3-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]phenyl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one

4-[3-[[5,9-bis[[3-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]phenyl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one (PubChem CID 162586041) has the molecular formula C42H42F9N3O6 and a molecular weight of 855.80 g/mol. Its IUPAC name is 4-[3-[[5,9-bis[[3-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]phenyl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name4-[3-[[5,9-bis[[3-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]phenyl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
PubChem CID162586041
Molecular FormulaC42H42F9N3O6
Molecular Weight855.80 g/mol
Exact Mass855.29
IUPAC Name4-[3-[[5,9-bis[[3-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]phenyl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
SMILESO=C(C=C(O)c1cccc(CN2CCCN(Cc3cccc(C(O)=CC(=O)C(F)(F)F)c3)CCCN(Cc3cccc(C(O)=CC(=O)C(F)(F)F)c3)CCC2)c1)C(F)(F)F
InChIInChI=1S/C42H42F9N3O6/c43-40(44,45)37(58)22-34(55)31-10-1-7-28(19-31)25-52-13-4-15-53(26-29-8-2-11-32(20-29)35(56)23-38(59)41(46,47)48)17-6-18-54(16-5-14-52)27-30-9-3-12-33(21-30)36(57)24-39(60)42(49,50)51/h1-3,7-12,19-24,55-57H,4-6,13-18,25-27H2
InChIKeyREWIXUWONMVCTM-UHFFFAOYSA-N
XLogP8.77
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.80
LogP ≤ 58.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[3-[[5,9-bis[[3-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]phenyl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one with MolForge

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Related Compounds

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(Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
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3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
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3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5,9-bis[[3-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]phenyl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The IUPAC name of 4-[3-[[5,9-bis[[3-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]phenyl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one (CID 162586041) is 4-[3-[[5,9-bis[[3-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]phenyl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one.
What is the SMILES notation for 4-[3-[[5,9-bis[[3-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]phenyl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The canonical SMILES for 4-[3-[[5,9-bis[[3-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]phenyl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one is O=C(C=C(O)c1cccc(CN2CCCN(Cc3cccc(C(O)=CC(=O)C(F)(F)F)c3)CCCN(Cc3cccc(C(O)=CC(=O)C(F)(F)F)c3)CCC2)c1)C(F)(F)F.
What is the InChIKey of 4-[3-[[5,9-bis[[3-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]phenyl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The InChIKey is REWIXUWONMVCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F9N3O6/c43-40(44,45)37(58)22-34(55)31-10-1-7-28(19-31)25-52-13-4-15-53(26-29-8-2-11-32(20-29)35(56)23-38(59)41(46,47)48)17-6-18-54(16-5-14-52)27-30-9-3-12-33(21-30)36(57)24-39(60)42(49,50)51/h1-3,7-12,19-24,55-57H,4-6,13-18,25-27H2.
What are the key properties of 4-[3-[[5,9-bis[[3-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]phenyl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
4-[3-[[5,9-bis[[3-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]phenyl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one has a molecular weight of 855.80 g/mol, XLogP of 8.77, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5,9-bis[[3-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]phenyl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 162586041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).