methyl 5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxo-9,9-diphenylnona-6,8-dienoate

C24H24N4O4 — CID 54015157

IUPACmethyl 5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxo-9,9-diphenylnona-6,8-dienoate
SMILESCOC(=O)CC(=O)CC(O)C=CC(=C(c1ccccc1)c1ccccc1)c1nnnn1C
InChIInChI=1S/C24H24N4O4/c1-28-24(25-26-27-28)21(14-13-19(29)15-20(30)16-22(31)32-2)23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,19,29H,15-16H2,1-2H3
InChIKeyKVCLUZWIPQFFEZ-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.61
Rot. Bonds9

About methyl 5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxo-9,9-diphenylnona-6,8-dienoate

methyl 5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxo-9,9-diphenylnona-6,8-dienoate (PubChem CID 54015157) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is methyl 5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxo-9,9-diphenylnona-6,8-dienoate.

Molecular Properties

Compound Namemethyl 5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxo-9,9-diphenylnona-6,8-dienoate
PubChem CID54015157
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Namemethyl 5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxo-9,9-diphenylnona-6,8-dienoate
SMILESCOC(=O)CC(=O)CC(O)C=CC(=C(c1ccccc1)c1ccccc1)c1nnnn1C
InChIInChI=1S/C24H24N4O4/c1-28-24(25-26-27-28)21(14-13-19(29)15-20(30)16-22(31)32-2)23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,19,29H,15-16H2,1-2H3
InChIKeyKVCLUZWIPQFFEZ-UHFFFAOYSA-N
XLogP2.61
TPSA107.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.61
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'}

Analyze methyl 5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxo-9,9-diphenylnona-6,8-dienoate with MolForge

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Related Compounds

(5S)-9,9-bis(4-fluorophenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoic acid
CID 150545991
(3S,5R,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid
CID 6540658
tert-butyl (5S)-9,9-bis(4-fluoro-2-methylphenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoate
CID 57147419
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(2-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid;hydrate
CID 88506736
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
methyl 5-hydroxy-3-oxo-5-phenylpentanoate
CID 11020460
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
12,12-bis(4-fluorophenyl)-4,6-dihydroxy-11-(1-methyltetrazol-5-yl)dodeca-7,9,11-trienoic acid
CID 172718842
tert-butyl 9,9-bis(2-fluoro-4-methylphenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoate
CID 54260079
methyl (3S)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-3-phenylpropanoate
CID 94645364
ethyl (6E)-9,9-bis(4-fluorophenyl)-5-hydroxy-3-oxo-8-(tetrazol-1-yl)nona-6,8-dienoate
CID 15678617

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxo-9,9-diphenylnona-6,8-dienoate?
The IUPAC name of methyl 5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxo-9,9-diphenylnona-6,8-dienoate (CID 54015157) is methyl 5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxo-9,9-diphenylnona-6,8-dienoate.
What is the SMILES notation for methyl 5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxo-9,9-diphenylnona-6,8-dienoate?
The canonical SMILES for methyl 5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxo-9,9-diphenylnona-6,8-dienoate is COC(=O)CC(=O)CC(O)C=CC(=C(c1ccccc1)c1ccccc1)c1nnnn1C.
What is the InChIKey of methyl 5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxo-9,9-diphenylnona-6,8-dienoate?
The InChIKey is KVCLUZWIPQFFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-28-24(25-26-27-28)21(14-13-19(29)15-20(30)16-22(31)32-2)23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,19,29H,15-16H2,1-2H3.
What are the key properties of methyl 5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxo-9,9-diphenylnona-6,8-dienoate?
methyl 5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxo-9,9-diphenylnona-6,8-dienoate has a molecular weight of 432.48 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxo-9,9-diphenylnona-6,8-dienoate is sourced from PubChem (CID 54015157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).