(5E,7E)-7-chloro-5-ethenyl-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)nona-5,7-dien-2-ol

C20H22ClF3N2O — CID 143024743

IUPAC(5E,7E)-7-chloro-5-ethenyl-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)nona-5,7-dien-2-ol
SMILESC=C/C(=C\C(Cl)=C/C)C(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIInChI=1S/C20H22ClF3N2O/c1-4-14(8-16(21)5-2)13(3)10-19(27,20(22,23)24)11-17-9-15-6-7-25-12-18(15)26-17/h4-9,12-13,26-27H,1,10-11H2,2-3H3/b14-8+,16-5+
InChIKeyISNXGQRYYPATOU-QZIHHSKTSA-N
MW398.86 g/mol
LogP5.68
Rot. Bonds7

About (5E,7E)-7-chloro-5-ethenyl-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)nona-5,7-dien-2-ol

(5E,7E)-7-chloro-5-ethenyl-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)nona-5,7-dien-2-ol (PubChem CID 143024743) has the molecular formula C20H22ClF3N2O and a molecular weight of 398.86 g/mol. Its IUPAC name is (5E,7E)-7-chloro-5-ethenyl-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)nona-5,7-dien-2-ol.

Molecular Properties

Compound Name(5E,7E)-7-chloro-5-ethenyl-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)nona-5,7-dien-2-ol
PubChem CID143024743
Molecular FormulaC20H22ClF3N2O
Molecular Weight398.86 g/mol
Exact Mass398.14
IUPAC Name(5E,7E)-7-chloro-5-ethenyl-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)nona-5,7-dien-2-ol
SMILESC=C/C(=C\C(Cl)=C/C)C(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIInChI=1S/C20H22ClF3N2O/c1-4-14(8-16(21)5-2)13(3)10-19(27,20(22,23)24)11-17-9-15-6-7-25-12-18(15)26-17/h4-9,12-13,26-27H,1,10-11H2,2-3H3/b14-8+,16-5+
InChIKeyISNXGQRYYPATOU-QZIHHSKTSA-N
XLogP5.68
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.86
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E,7E)-7-chloro-5-ethenyl-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)nona-5,7-dien-2-ol?
The IUPAC name of (5E,7E)-7-chloro-5-ethenyl-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)nona-5,7-dien-2-ol (CID 143024743) is (5E,7E)-7-chloro-5-ethenyl-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)nona-5,7-dien-2-ol.
What is the SMILES notation for (5E,7E)-7-chloro-5-ethenyl-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)nona-5,7-dien-2-ol?
The canonical SMILES for (5E,7E)-7-chloro-5-ethenyl-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)nona-5,7-dien-2-ol is C=C/C(=C\C(Cl)=C/C)C(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F.
What is the InChIKey of (5E,7E)-7-chloro-5-ethenyl-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)nona-5,7-dien-2-ol?
The InChIKey is ISNXGQRYYPATOU-QZIHHSKTSA-N. The full InChI is InChI=1S/C20H22ClF3N2O/c1-4-14(8-16(21)5-2)13(3)10-19(27,20(22,23)24)11-17-9-15-6-7-25-12-18(15)26-17/h4-9,12-13,26-27H,1,10-11H2,2-3H3/b14-8+,16-5+.
What are the key properties of (5E,7E)-7-chloro-5-ethenyl-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)nona-5,7-dien-2-ol?
(5E,7E)-7-chloro-5-ethenyl-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)nona-5,7-dien-2-ol has a molecular weight of 398.86 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7E)-7-chloro-5-ethenyl-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)nona-5,7-dien-2-ol is sourced from PubChem (CID 143024743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).