ethyl (6E,8E)-11,11-bis(4-fluorophenyl)-5-hydroxy-3-oxo-10-(1-propan-2-yltetrazol-5-yl)undeca-6,8,10-trienoate

C29H30F2N4O4 — CID 14723877

IUPACethyl (6E,8E)-11,11-bis(4-fluorophenyl)-5-hydroxy-3-oxo-10-(1-propan-2-yltetrazol-5-yl)undeca-6,8,10-trienoate
SMILESCCOC(=O)CC(=O)CC(O)/C=C/C=C/C(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnnn1C(C)C
InChIInChI=1S/C29H30F2N4O4/c1-4-39-27(38)18-25(37)17-24(36)7-5-6-8-26(29-32-33-34-35(29)19(2)3)28(20-9-13-22(30)14-10-20)21-11-15-23(31)16-12-21/h5-16,19,24,36H,4,17-18H2,1-3H3/b7-5+,8-6+
InChIKeyXYUNIKJBFRGYOZ-KQQUZDAGSA-N
MW536.58 g/mol
LogP4.88
Rot. Bonds12

About ethyl (6E,8E)-11,11-bis(4-fluorophenyl)-5-hydroxy-3-oxo-10-(1-propan-2-yltetrazol-5-yl)undeca-6,8,10-trienoate

ethyl (6E,8E)-11,11-bis(4-fluorophenyl)-5-hydroxy-3-oxo-10-(1-propan-2-yltetrazol-5-yl)undeca-6,8,10-trienoate (PubChem CID 14723877) has the molecular formula C29H30F2N4O4 and a molecular weight of 536.58 g/mol. Its IUPAC name is ethyl (6E,8E)-11,11-bis(4-fluorophenyl)-5-hydroxy-3-oxo-10-(1-propan-2-yltetrazol-5-yl)undeca-6,8,10-trienoate.

Molecular Properties

Compound Nameethyl (6E,8E)-11,11-bis(4-fluorophenyl)-5-hydroxy-3-oxo-10-(1-propan-2-yltetrazol-5-yl)undeca-6,8,10-trienoate
PubChem CID14723877
Molecular FormulaC29H30F2N4O4
Molecular Weight536.58 g/mol
Exact Mass536.22
IUPAC Nameethyl (6E,8E)-11,11-bis(4-fluorophenyl)-5-hydroxy-3-oxo-10-(1-propan-2-yltetrazol-5-yl)undeca-6,8,10-trienoate
SMILESCCOC(=O)CC(=O)CC(O)/C=C/C=C/C(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnnn1C(C)C
InChIInChI=1S/C29H30F2N4O4/c1-4-39-27(38)18-25(37)17-24(36)7-5-6-8-26(29-32-33-34-35(29)19(2)3)28(20-9-13-22(30)14-10-20)21-11-15-23(31)16-12-21/h5-16,19,24,36H,4,17-18H2,1-3H3/b7-5+,8-6+
InChIKeyXYUNIKJBFRGYOZ-KQQUZDAGSA-N
XLogP4.88
TPSA107.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (6E,8E)-11,11-bis(4-fluorophenyl)-5-hydroxy-3-oxo-10-(1-propan-2-yltetrazol-5-yl)undeca-6,8,10-trienoate?
The IUPAC name of ethyl (6E,8E)-11,11-bis(4-fluorophenyl)-5-hydroxy-3-oxo-10-(1-propan-2-yltetrazol-5-yl)undeca-6,8,10-trienoate (CID 14723877) is ethyl (6E,8E)-11,11-bis(4-fluorophenyl)-5-hydroxy-3-oxo-10-(1-propan-2-yltetrazol-5-yl)undeca-6,8,10-trienoate.
What is the SMILES notation for ethyl (6E,8E)-11,11-bis(4-fluorophenyl)-5-hydroxy-3-oxo-10-(1-propan-2-yltetrazol-5-yl)undeca-6,8,10-trienoate?
The canonical SMILES for ethyl (6E,8E)-11,11-bis(4-fluorophenyl)-5-hydroxy-3-oxo-10-(1-propan-2-yltetrazol-5-yl)undeca-6,8,10-trienoate is CCOC(=O)CC(=O)CC(O)/C=C/C=C/C(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnnn1C(C)C.
What is the InChIKey of ethyl (6E,8E)-11,11-bis(4-fluorophenyl)-5-hydroxy-3-oxo-10-(1-propan-2-yltetrazol-5-yl)undeca-6,8,10-trienoate?
The InChIKey is XYUNIKJBFRGYOZ-KQQUZDAGSA-N. The full InChI is InChI=1S/C29H30F2N4O4/c1-4-39-27(38)18-25(37)17-24(36)7-5-6-8-26(29-32-33-34-35(29)19(2)3)28(20-9-13-22(30)14-10-20)21-11-15-23(31)16-12-21/h5-16,19,24,36H,4,17-18H2,1-3H3/b7-5+,8-6+.
What are the key properties of ethyl (6E,8E)-11,11-bis(4-fluorophenyl)-5-hydroxy-3-oxo-10-(1-propan-2-yltetrazol-5-yl)undeca-6,8,10-trienoate?
ethyl (6E,8E)-11,11-bis(4-fluorophenyl)-5-hydroxy-3-oxo-10-(1-propan-2-yltetrazol-5-yl)undeca-6,8,10-trienoate has a molecular weight of 536.58 g/mol, XLogP of 4.88, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6E,8E)-11,11-bis(4-fluorophenyl)-5-hydroxy-3-oxo-10-(1-propan-2-yltetrazol-5-yl)undeca-6,8,10-trienoate is sourced from PubChem (CID 14723877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).