(3S,5R,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid

C23H22F2N4O4 — CID 6540658

IUPAC(3S,5R,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid
SMILESCn1nnnc1C(/C=C/[C@H](O)C[C@H](O)CC(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H22F2N4O4/c1-29-23(26-27-28-29)20(11-10-18(30)12-19(31)13-21(32)33)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30-31H,12-13H2,1H3,(H,32,33)/b11-10+/t18-,19-/m0/s1
InChIKeyHPFIYXJJZZWEPC-MIMFYIINSA-N
MW456.45 g/mol
LogP2.59
Rot. Bonds9

About (3S,5R,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid

(3S,5R,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid (PubChem CID 6540658) has the molecular formula C23H22F2N4O4 and a molecular weight of 456.45 g/mol. Its IUPAC name is (3S,5R,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid.

Molecular Properties

Compound Name(3S,5R,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid
PubChem CID6540658
Molecular FormulaC23H22F2N4O4
Molecular Weight456.45 g/mol
Exact Mass456.16
IUPAC Name(3S,5R,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid
SMILESCn1nnnc1C(/C=C/[C@H](O)C[C@H](O)CC(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H22F2N4O4/c1-29-23(26-27-28-29)20(11-10-18(30)12-19(31)13-21(32)33)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30-31H,12-13H2,1H3,(H,32,33)/b11-10+/t18-,19-/m0/s1
InChIKeyHPFIYXJJZZWEPC-MIMFYIINSA-N
XLogP2.59
TPSA121.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid?
The IUPAC name of (3S,5R,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid (CID 6540658) is (3S,5R,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid.
What is the SMILES notation for (3S,5R,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid?
The canonical SMILES for (3S,5R,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid is Cn1nnnc1C(/C=C/[C@H](O)C[C@H](O)CC(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of (3S,5R,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid?
The InChIKey is HPFIYXJJZZWEPC-MIMFYIINSA-N. The full InChI is InChI=1S/C23H22F2N4O4/c1-29-23(26-27-28-29)20(11-10-18(30)12-19(31)13-21(32)33)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30-31H,12-13H2,1H3,(H,32,33)/b11-10+/t18-,19-/m0/s1.
What are the key properties of (3S,5R,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid?
(3S,5R,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid has a molecular weight of 456.45 g/mol, XLogP of 2.59, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid is sourced from PubChem (CID 6540658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).