12,12-bis(4-fluorophenyl)-4,6-dihydroxy-11-(1-methyltetrazol-5-yl)dodeca-7,9,11-trienoic acid

C26H26F2N4O4 — CID 172718842

IUPAC12,12-bis(4-fluorophenyl)-4,6-dihydroxy-11-(1-methyltetrazol-5-yl)dodeca-7,9,11-trienoic acid
SMILESCn1nnnc1C(C=CC=CC(O)CC(O)CCC(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H26F2N4O4/c1-32-26(29-30-31-32)23(5-3-2-4-21(33)16-22(34)14-15-24(35)36)25(17-6-10-19(27)11-7-17)18-8-12-20(28)13-9-18/h2-13,21-22,33-34H,14-16H2,1H3,(H,35,36)
InChIKeyGFNQZJGWZKHLPS-UHFFFAOYSA-N
MW496.51 g/mol
LogP3.54
Rot. Bonds11

About 12,12-bis(4-fluorophenyl)-4,6-dihydroxy-11-(1-methyltetrazol-5-yl)dodeca-7,9,11-trienoic acid

12,12-bis(4-fluorophenyl)-4,6-dihydroxy-11-(1-methyltetrazol-5-yl)dodeca-7,9,11-trienoic acid (PubChem CID 172718842) has the molecular formula C26H26F2N4O4 and a molecular weight of 496.51 g/mol. Its IUPAC name is 12,12-bis(4-fluorophenyl)-4,6-dihydroxy-11-(1-methyltetrazol-5-yl)dodeca-7,9,11-trienoic acid.

Molecular Properties

Compound Name12,12-bis(4-fluorophenyl)-4,6-dihydroxy-11-(1-methyltetrazol-5-yl)dodeca-7,9,11-trienoic acid
PubChem CID172718842
Molecular FormulaC26H26F2N4O4
Molecular Weight496.51 g/mol
Exact Mass496.19
IUPAC Name12,12-bis(4-fluorophenyl)-4,6-dihydroxy-11-(1-methyltetrazol-5-yl)dodeca-7,9,11-trienoic acid
SMILESCn1nnnc1C(C=CC=CC(O)CC(O)CCC(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H26F2N4O4/c1-32-26(29-30-31-32)23(5-3-2-4-21(33)16-22(34)14-15-24(35)36)25(17-6-10-19(27)11-7-17)18-8-12-20(28)13-9-18/h2-13,21-22,33-34H,14-16H2,1H3,(H,35,36)
InChIKeyGFNQZJGWZKHLPS-UHFFFAOYSA-N
XLogP3.54
TPSA121.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 12,12-bis(4-fluorophenyl)-4,6-dihydroxy-11-(1-methyltetrazol-5-yl)dodeca-7,9,11-trienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,5R,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid
CID 6540658
(5S)-9,9-bis(4-fluorophenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoic acid
CID 150545991
(6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-[1-(2-methoxyethoxymethyl)tetrazol-5-yl]nona-6,8-dienoic acid
CID 14723972
(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
benzyl (6E)-9,9-bis(4-fluorophenyl)-3-hydroxy-8-(1-methyltetrazol-5-yl)-5-oxonona-6,8-dienoate
CID 14723865
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
4-(1-ethyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal
CID 54555804
methyl 5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxo-9,9-diphenylnona-6,8-dienoate
CID 54015157
tert-butyl 9,9-bis(2-fluoro-4-methylphenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoate
CID 54260079
(4R,6S)-6-[4,4-bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one
CID 54393767
9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(tetrazol-1-yl)nona-6,8-dienoic acid
CID 54490782

Frequently Asked Questions

What is the IUPAC name of 12,12-bis(4-fluorophenyl)-4,6-dihydroxy-11-(1-methyltetrazol-5-yl)dodeca-7,9,11-trienoic acid?
The IUPAC name of 12,12-bis(4-fluorophenyl)-4,6-dihydroxy-11-(1-methyltetrazol-5-yl)dodeca-7,9,11-trienoic acid (CID 172718842) is 12,12-bis(4-fluorophenyl)-4,6-dihydroxy-11-(1-methyltetrazol-5-yl)dodeca-7,9,11-trienoic acid.
What is the SMILES notation for 12,12-bis(4-fluorophenyl)-4,6-dihydroxy-11-(1-methyltetrazol-5-yl)dodeca-7,9,11-trienoic acid?
The canonical SMILES for 12,12-bis(4-fluorophenyl)-4,6-dihydroxy-11-(1-methyltetrazol-5-yl)dodeca-7,9,11-trienoic acid is Cn1nnnc1C(C=CC=CC(O)CC(O)CCC(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 12,12-bis(4-fluorophenyl)-4,6-dihydroxy-11-(1-methyltetrazol-5-yl)dodeca-7,9,11-trienoic acid?
The InChIKey is GFNQZJGWZKHLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O4/c1-32-26(29-30-31-32)23(5-3-2-4-21(33)16-22(34)14-15-24(35)36)25(17-6-10-19(27)11-7-17)18-8-12-20(28)13-9-18/h2-13,21-22,33-34H,14-16H2,1H3,(H,35,36).
What are the key properties of 12,12-bis(4-fluorophenyl)-4,6-dihydroxy-11-(1-methyltetrazol-5-yl)dodeca-7,9,11-trienoic acid?
12,12-bis(4-fluorophenyl)-4,6-dihydroxy-11-(1-methyltetrazol-5-yl)dodeca-7,9,11-trienoic acid has a molecular weight of 496.51 g/mol, XLogP of 3.54, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-bis(4-fluorophenyl)-4,6-dihydroxy-11-(1-methyltetrazol-5-yl)dodeca-7,9,11-trienoic acid is sourced from PubChem (CID 172718842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).