(E,7S)-7-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-N,7-dihydroxy-2-methylhept-2-enamide

C32H40F17NO5Si — CID 23958344

IUPAC(E,7S)-7-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-N,7-dihydroxy-2-methylhept-2-enamide
SMILESC/C(=C\CCC[C@H](O)c1ccc(OCCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(C)C)C(C)C)cc1)C(=O)NO
InChIInChI=1S/C32H40F17NO5Si/c1-18(2)56(19(3)4,55-16-15-54-22-12-10-21(11-13-22)23(51)9-7-6-8-20(5)24(52)50-53)17-14-25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)31(45,46)32(47,48)49/h8,10-13,18-19,23,51,53H,6-7,9,14-17H2,1-5H3,(H,50,52)/b20-8+/t23-/m0/s1
InChIKeyFIUADVZVKDXWSS-ICNGZFQCSA-N
MW869.73 g/mol
LogP10.90
Rot. Bonds22

About (E,7S)-7-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-N,7-dihydroxy-2-methylhept-2-enamide

(E,7S)-7-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-N,7-dihydroxy-2-methylhept-2-enamide (PubChem CID 23958344) has the molecular formula C32H40F17NO5Si and a molecular weight of 869.73 g/mol. Its IUPAC name is (E,7S)-7-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-N,7-dihydroxy-2-methylhept-2-enamide.

Molecular Properties

Compound Name(E,7S)-7-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-N,7-dihydroxy-2-methylhept-2-enamide
PubChem CID23958344
Molecular FormulaC32H40F17NO5Si
Molecular Weight869.73 g/mol
Exact Mass869.24
IUPAC Name(E,7S)-7-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-N,7-dihydroxy-2-methylhept-2-enamide
SMILESC/C(=C\CCC[C@H](O)c1ccc(OCCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(C)C)C(C)C)cc1)C(=O)NO
InChIInChI=1S/C32H40F17NO5Si/c1-18(2)56(19(3)4,55-16-15-54-22-12-10-21(11-13-22)23(51)9-7-6-8-20(5)24(52)50-53)17-14-25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)31(45,46)32(47,48)49/h8,10-13,18-19,23,51,53H,6-7,9,14-17H2,1-5H3,(H,50,52)/b20-8+/t23-/m0/s1
InChIKeyFIUADVZVKDXWSS-ICNGZFQCSA-N
XLogP10.90
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.73
LogP ≤ 510.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E,7S)-7-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-N,7-dihydroxy-2-methylhept-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,7S)-7-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-N,7-dihydroxy-2-methylhept-2-enamide?
The IUPAC name of (E,7S)-7-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-N,7-dihydroxy-2-methylhept-2-enamide (CID 23958344) is (E,7S)-7-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-N,7-dihydroxy-2-methylhept-2-enamide.
What is the SMILES notation for (E,7S)-7-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-N,7-dihydroxy-2-methylhept-2-enamide?
The canonical SMILES for (E,7S)-7-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-N,7-dihydroxy-2-methylhept-2-enamide is C/C(=C\CCC[C@H](O)c1ccc(OCCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(C)C)C(C)C)cc1)C(=O)NO.
What is the InChIKey of (E,7S)-7-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-N,7-dihydroxy-2-methylhept-2-enamide?
The InChIKey is FIUADVZVKDXWSS-ICNGZFQCSA-N. The full InChI is InChI=1S/C32H40F17NO5Si/c1-18(2)56(19(3)4,55-16-15-54-22-12-10-21(11-13-22)23(51)9-7-6-8-20(5)24(52)50-53)17-14-25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)31(45,46)32(47,48)49/h8,10-13,18-19,23,51,53H,6-7,9,14-17H2,1-5H3,(H,50,52)/b20-8+/t23-/m0/s1.
What are the key properties of (E,7S)-7-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-N,7-dihydroxy-2-methylhept-2-enamide?
(E,7S)-7-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-N,7-dihydroxy-2-methylhept-2-enamide has a molecular weight of 869.73 g/mol, XLogP of 10.90, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7S)-7-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-N,7-dihydroxy-2-methylhept-2-enamide is sourced from PubChem (CID 23958344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).