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

C29H34F2N4O4 — CID 54260079

IUPACtert-butyl 9,9-bis(2-fluoro-4-methylphenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoate
SMILESCc1ccc(C(=C(C=CC(O)CC(O)CC(=O)OC(C)(C)C)c2nnnn2C)c2ccc(C)cc2F)c(F)c1
InChIInChI=1S/C29H34F2N4O4/c1-17-7-10-21(24(30)13-17)27(22-11-8-18(2)14-25(22)31)23(28-32-33-34-35(28)6)12-9-19(36)15-20(37)16-26(38)39-29(3,4)5/h7-14,19-20,36-37H,15-16H2,1-6H3
InChIKeyRCWOYGUJLXGCOP-UHFFFAOYSA-N
MW540.61 g/mol
LogP4.46
Rot. Bonds9

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

tert-butyl 9,9-bis(2-fluoro-4-methylphenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoate (PubChem CID 54260079) has the molecular formula C29H34F2N4O4 and a molecular weight of 540.61 g/mol. Its IUPAC name is tert-butyl 9,9-bis(2-fluoro-4-methylphenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoate.

Molecular Properties

Compound Nametert-butyl 9,9-bis(2-fluoro-4-methylphenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoate
PubChem CID54260079
Molecular FormulaC29H34F2N4O4
Molecular Weight540.61 g/mol
Exact Mass540.25
IUPAC Nametert-butyl 9,9-bis(2-fluoro-4-methylphenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoate
SMILESCc1ccc(C(=C(C=CC(O)CC(O)CC(=O)OC(C)(C)C)c2nnnn2C)c2ccc(C)cc2F)c(F)c1
InChIInChI=1S/C29H34F2N4O4/c1-17-7-10-21(24(30)13-17)27(22-11-8-18(2)14-25(22)31)23(28-32-33-34-35(28)6)12-9-19(36)15-20(37)16-26(38)39-29(3,4)5/h7-14,19-20,36-37H,15-16H2,1-6H3
InChIKeyRCWOYGUJLXGCOP-UHFFFAOYSA-N
XLogP4.46
TPSA110.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (5S)-9,9-bis(4-fluoro-2-methylphenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoate
CID 57147419
(6E)-9,9-bis(2-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid;hydrate
CID 88506736
(3S,5R,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid
CID 6540658
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
3,3-bis(2,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal
CID 14723948
(5S)-9,9-bis(4-fluorophenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoic acid
CID 150545991
benzyl (6E)-9,9-bis(4-fluorophenyl)-3-hydroxy-8-(1-methyltetrazol-5-yl)-5-oxonona-6,8-dienoate
CID 14723865
(6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-[1-(2-methoxyethoxymethyl)tetrazol-5-yl]nona-6,8-dienoic acid
CID 14723972
tert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 53234286
tert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 53234287
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
tert-butyl (Z,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 98048217

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9,9-bis(2-fluoro-4-methylphenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoate?
The IUPAC name of tert-butyl 9,9-bis(2-fluoro-4-methylphenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoate (CID 54260079) is tert-butyl 9,9-bis(2-fluoro-4-methylphenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoate.
What is the SMILES notation for tert-butyl 9,9-bis(2-fluoro-4-methylphenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoate?
The canonical SMILES for tert-butyl 9,9-bis(2-fluoro-4-methylphenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoate is Cc1ccc(C(=C(C=CC(O)CC(O)CC(=O)OC(C)(C)C)c2nnnn2C)c2ccc(C)cc2F)c(F)c1.
What is the InChIKey of tert-butyl 9,9-bis(2-fluoro-4-methylphenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoate?
The InChIKey is RCWOYGUJLXGCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N4O4/c1-17-7-10-21(24(30)13-17)27(22-11-8-18(2)14-25(22)31)23(28-32-33-34-35(28)6)12-9-19(36)15-20(37)16-26(38)39-29(3,4)5/h7-14,19-20,36-37H,15-16H2,1-6H3.
What are the key properties of tert-butyl 9,9-bis(2-fluoro-4-methylphenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoate?
tert-butyl 9,9-bis(2-fluoro-4-methylphenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoate has a molecular weight of 540.61 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9,9-bis(2-fluoro-4-methylphenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoate is sourced from PubChem (CID 54260079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).