tert-butyl (5S)-9,9-bis(4-fluoro-2-methylphenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoate

C29H32F2N4O4 — CID 57147419

IUPACtert-butyl (5S)-9,9-bis(4-fluoro-2-methylphenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoate
SMILESCc1cc(F)ccc1C(=C(C=C[C@@H](O)CC(=O)CC(=O)OC(C)(C)C)c1nnnn1C)c1ccc(F)cc1C
InChIInChI=1S/C29H32F2N4O4/c1-17-13-19(30)7-10-23(17)27(24-11-8-20(31)14-18(24)2)25(28-32-33-34-35(28)6)12-9-21(36)15-22(37)16-26(38)39-29(3,4)5/h7-14,21,36H,15-16H2,1-6H3/t21-/m1/s1
InChIKeyRKYLJJOCQFGJLV-OAQYLSRUSA-N
MW538.60 g/mol
LogP4.67
Rot. Bonds9

About tert-butyl (5S)-9,9-bis(4-fluoro-2-methylphenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoate

tert-butyl (5S)-9,9-bis(4-fluoro-2-methylphenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoate (PubChem CID 57147419) has the molecular formula C29H32F2N4O4 and a molecular weight of 538.60 g/mol. Its IUPAC name is tert-butyl (5S)-9,9-bis(4-fluoro-2-methylphenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoate.

Molecular Properties

Compound Nametert-butyl (5S)-9,9-bis(4-fluoro-2-methylphenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoate
PubChem CID57147419
Molecular FormulaC29H32F2N4O4
Molecular Weight538.60 g/mol
Exact Mass538.24
IUPAC Nametert-butyl (5S)-9,9-bis(4-fluoro-2-methylphenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoate
SMILESCc1cc(F)ccc1C(=C(C=C[C@@H](O)CC(=O)CC(=O)OC(C)(C)C)c1nnnn1C)c1ccc(F)cc1C
InChIInChI=1S/C29H32F2N4O4/c1-17-13-19(30)7-10-23(17)27(24-11-8-20(31)14-18(24)2)25(28-32-33-34-35(28)6)12-9-21(36)15-22(37)16-26(38)39-29(3,4)5/h7-14,21,36H,15-16H2,1-6H3/t21-/m1/s1
InChIKeyRKYLJJOCQFGJLV-OAQYLSRUSA-N
XLogP4.67
TPSA107.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 54.67
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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Related Compounds

tert-butyl 9,9-bis(2-fluoro-4-methylphenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoate
CID 54260079
(5S)-9,9-bis(4-fluorophenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoic acid
CID 150545991
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
(3S,5R,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid
CID 6540658
(6E)-9,9-bis(2-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid;hydrate
CID 88506736
methyl (2S)-2-[[(3R,5S)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 54339433
2-(4-fluoro-2-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal
CID 139714652
ethyl (6E)-9,9-bis(4-fluorophenyl)-5-hydroxy-3-oxo-8-(tetrazol-1-yl)nona-6,8-dienoate
CID 15678617
12,12-bis(4-fluorophenyl)-4,6-dihydroxy-11-(1-methyltetrazol-5-yl)dodeca-7,9,11-trienoic acid
CID 172718842
tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate
CID 53401363
tert-butyl (5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate
CID 69236475
tert-butyl (Z,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-5-hydroxy-3-oxohept-6-enoate
CID 129449965

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-9,9-bis(4-fluoro-2-methylphenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoate?
The IUPAC name of tert-butyl (5S)-9,9-bis(4-fluoro-2-methylphenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoate (CID 57147419) is tert-butyl (5S)-9,9-bis(4-fluoro-2-methylphenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoate.
What is the SMILES notation for tert-butyl (5S)-9,9-bis(4-fluoro-2-methylphenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoate?
The canonical SMILES for tert-butyl (5S)-9,9-bis(4-fluoro-2-methylphenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoate is Cc1cc(F)ccc1C(=C(C=C[C@@H](O)CC(=O)CC(=O)OC(C)(C)C)c1nnnn1C)c1ccc(F)cc1C.
What is the InChIKey of tert-butyl (5S)-9,9-bis(4-fluoro-2-methylphenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoate?
The InChIKey is RKYLJJOCQFGJLV-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H32F2N4O4/c1-17-13-19(30)7-10-23(17)27(24-11-8-20(31)14-18(24)2)25(28-32-33-34-35(28)6)12-9-21(36)15-22(37)16-26(38)39-29(3,4)5/h7-14,21,36H,15-16H2,1-6H3/t21-/m1/s1.
What are the key properties of tert-butyl (5S)-9,9-bis(4-fluoro-2-methylphenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoate?
tert-butyl (5S)-9,9-bis(4-fluoro-2-methylphenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoate has a molecular weight of 538.60 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-9,9-bis(4-fluoro-2-methylphenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoate is sourced from PubChem (CID 57147419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).