(6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-[1-(2-methoxyethoxymethyl)tetrazol-5-yl]nona-6,8-dienoic acid

C26H28F2N4O6 — CID 14723972

IUPAC(6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-[1-(2-methoxyethoxymethyl)tetrazol-5-yl]nona-6,8-dienoic acid
SMILESCOCCOCn1nnnc1C(/C=C/C(O)CC(O)CC(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H28F2N4O6/c1-37-12-13-38-16-32-26(29-30-31-32)23(11-10-21(33)14-22(34)15-24(35)36)25(17-2-6-19(27)7-3-17)18-4-8-20(28)9-5-18/h2-11,21-22,33-34H,12-16H2,1H3,(H,35,36)/b11-10+
InChIKeyPDWILZRNHFMNJT-ZHACJKMWSA-N
MW530.53 g/mol
LogP2.67
Rot. Bonds14

About (6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-[1-(2-methoxyethoxymethyl)tetrazol-5-yl]nona-6,8-dienoic acid

(6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-[1-(2-methoxyethoxymethyl)tetrazol-5-yl]nona-6,8-dienoic acid (PubChem CID 14723972) has the molecular formula C26H28F2N4O6 and a molecular weight of 530.53 g/mol. Its IUPAC name is (6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-[1-(2-methoxyethoxymethyl)tetrazol-5-yl]nona-6,8-dienoic acid.

Molecular Properties

Compound Name(6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-[1-(2-methoxyethoxymethyl)tetrazol-5-yl]nona-6,8-dienoic acid
PubChem CID14723972
Molecular FormulaC26H28F2N4O6
Molecular Weight530.53 g/mol
Exact Mass530.20
IUPAC Name(6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-[1-(2-methoxyethoxymethyl)tetrazol-5-yl]nona-6,8-dienoic acid
SMILESCOCCOCn1nnnc1C(/C=C/C(O)CC(O)CC(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H28F2N4O6/c1-37-12-13-38-16-32-26(29-30-31-32)23(11-10-21(33)14-22(34)15-24(35)36)25(17-2-6-19(27)7-3-17)18-4-8-20(28)9-5-18/h2-11,21-22,33-34H,12-16H2,1H3,(H,35,36)/b11-10+
InChIKeyPDWILZRNHFMNJT-ZHACJKMWSA-N
XLogP2.67
TPSA139.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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
12,12-bis(4-fluorophenyl)-4,6-dihydroxy-11-(1-methyltetrazol-5-yl)dodeca-7,9,11-trienoic acid
CID 172718842
(5S)-9,9-bis(4-fluorophenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoic acid
CID 150545991
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
9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(tetrazol-1-yl)nona-6,8-dienoic acid
CID 54490782
(6E)-9,9-bis(2-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid;hydrate
CID 88506736
3,3-bis(4-fluorophenyl)-2-[1-(2-methoxyethoxymethoxy)tetrazol-5-yl]prop-2-enal
CID 19986240
(3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoic acid
CID 15077087
4-(1-ethyltetrazol-5-yl)-5,5-bis(4-fluorophenyl)penta-2,4-dienal
CID 54555804
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
benzyl (6E)-9,9-bis(4-fluorophenyl)-3-hydroxy-8-(1-methyltetrazol-5-yl)-5-oxonona-6,8-dienoate
CID 14723865
(3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate
CID 91928898

Frequently Asked Questions

What is the IUPAC name of (6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-[1-(2-methoxyethoxymethyl)tetrazol-5-yl]nona-6,8-dienoic acid?
The IUPAC name of (6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-[1-(2-methoxyethoxymethyl)tetrazol-5-yl]nona-6,8-dienoic acid (CID 14723972) is (6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-[1-(2-methoxyethoxymethyl)tetrazol-5-yl]nona-6,8-dienoic acid.
What is the SMILES notation for (6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-[1-(2-methoxyethoxymethyl)tetrazol-5-yl]nona-6,8-dienoic acid?
The canonical SMILES for (6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-[1-(2-methoxyethoxymethyl)tetrazol-5-yl]nona-6,8-dienoic acid is COCCOCn1nnnc1C(/C=C/C(O)CC(O)CC(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of (6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-[1-(2-methoxyethoxymethyl)tetrazol-5-yl]nona-6,8-dienoic acid?
The InChIKey is PDWILZRNHFMNJT-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H28F2N4O6/c1-37-12-13-38-16-32-26(29-30-31-32)23(11-10-21(33)14-22(34)15-24(35)36)25(17-2-6-19(27)7-3-17)18-4-8-20(28)9-5-18/h2-11,21-22,33-34H,12-16H2,1H3,(H,35,36)/b11-10+.
What are the key properties of (6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-[1-(2-methoxyethoxymethyl)tetrazol-5-yl]nona-6,8-dienoic acid?
(6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-[1-(2-methoxyethoxymethyl)tetrazol-5-yl]nona-6,8-dienoic acid has a molecular weight of 530.53 g/mol, XLogP of 2.67, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-[1-(2-methoxyethoxymethyl)tetrazol-5-yl]nona-6,8-dienoic acid is sourced from PubChem (CID 14723972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).