(5S)-9,9-bis(4-fluorophenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoic acid

C23H20F2N4O4 — CID 150545991

IUPAC(5S)-9,9-bis(4-fluorophenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoic acid
SMILESCn1nnnc1C(C=C[C@@H](O)CC(=O)CC(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H20F2N4O4/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/h2-11,18,30H,12-13H2,1H3,(H,32,33)/t18-/m1/s1
InChIKeyIGWODAKESNNCMM-GOSISDBHSA-N
MW454.43 g/mol
LogP2.80
Rot. Bonds9

About (5S)-9,9-bis(4-fluorophenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoic acid

(5S)-9,9-bis(4-fluorophenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoic acid (PubChem CID 150545991) has the molecular formula C23H20F2N4O4 and a molecular weight of 454.43 g/mol. Its IUPAC name is (5S)-9,9-bis(4-fluorophenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoic acid.

Molecular Properties

Compound Name(5S)-9,9-bis(4-fluorophenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoic acid
PubChem CID150545991
Molecular FormulaC23H20F2N4O4
Molecular Weight454.43 g/mol
Exact Mass454.15
IUPAC Name(5S)-9,9-bis(4-fluorophenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoic acid
SMILESCn1nnnc1C(C=C[C@@H](O)CC(=O)CC(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H20F2N4O4/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/h2-11,18,30H,12-13H2,1H3,(H,32,33)/t18-/m1/s1
InChIKeyIGWODAKESNNCMM-GOSISDBHSA-N
XLogP2.80
TPSA118.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-9,9-bis(4-fluorophenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoic acid?
The IUPAC name of (5S)-9,9-bis(4-fluorophenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoic acid (CID 150545991) is (5S)-9,9-bis(4-fluorophenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoic acid.
What is the SMILES notation for (5S)-9,9-bis(4-fluorophenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoic acid?
The canonical SMILES for (5S)-9,9-bis(4-fluorophenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoic acid is Cn1nnnc1C(C=C[C@@H](O)CC(=O)CC(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of (5S)-9,9-bis(4-fluorophenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoic acid?
The InChIKey is IGWODAKESNNCMM-GOSISDBHSA-N. The full InChI is InChI=1S/C23H20F2N4O4/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/h2-11,18,30H,12-13H2,1H3,(H,32,33)/t18-/m1/s1.
What are the key properties of (5S)-9,9-bis(4-fluorophenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoic acid?
(5S)-9,9-bis(4-fluorophenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoic acid has a molecular weight of 454.43 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9,9-bis(4-fluorophenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoic acid is sourced from PubChem (CID 150545991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).