(2Z,4Z)-3-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-2-[(E)-1-thiophen-2-ylprop-1-enyl]hexa-2,4-dien-1-ol

C24H21ClFNOS — CID 89344065

IUPAC(2Z,4Z)-3-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-2-[(E)-1-thiophen-2-ylprop-1-enyl]hexa-2,4-dien-1-ol
SMILESC/C=C\C(=C(C(=C\C)/c1cccs1)\C(O)c1cccnc1)c1ccc(Cl)cc1F
InChIInChI=1S/C24H21ClFNOS/c1-3-7-20(19-11-10-17(25)14-21(19)26)23(18(4-2)22-9-6-13-29-22)24(28)16-8-5-12-27-15-16/h3-15,24,28H,1-2H3/b7-3-,18-4-,23-20-
InChIKeyYCRULGRWTMBWCI-AGWBBCKZSA-N
MW425.96 g/mol
LogP7.10
Rot. Bonds6

About (2Z,4Z)-3-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-2-[(E)-1-thiophen-2-ylprop-1-enyl]hexa-2,4-dien-1-ol

(2Z,4Z)-3-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-2-[(E)-1-thiophen-2-ylprop-1-enyl]hexa-2,4-dien-1-ol (PubChem CID 89344065) has the molecular formula C24H21ClFNOS and a molecular weight of 425.96 g/mol. Its IUPAC name is (2Z,4Z)-3-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-2-[(E)-1-thiophen-2-ylprop-1-enyl]hexa-2,4-dien-1-ol.

Molecular Properties

Compound Name(2Z,4Z)-3-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-2-[(E)-1-thiophen-2-ylprop-1-enyl]hexa-2,4-dien-1-ol
PubChem CID89344065
Molecular FormulaC24H21ClFNOS
Molecular Weight425.96 g/mol
Exact Mass425.10
IUPAC Name(2Z,4Z)-3-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-2-[(E)-1-thiophen-2-ylprop-1-enyl]hexa-2,4-dien-1-ol
SMILESC/C=C\C(=C(C(=C\C)/c1cccs1)\C(O)c1cccnc1)c1ccc(Cl)cc1F
InChIInChI=1S/C24H21ClFNOS/c1-3-7-20(19-11-10-17(25)14-21(19)26)23(18(4-2)22-9-6-13-29-22)24(28)16-8-5-12-27-15-16/h3-15,24,28H,1-2H3/b7-3-,18-4-,23-20-
InChIKeyYCRULGRWTMBWCI-AGWBBCKZSA-N
XLogP7.10
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.96
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-3-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-2-[(E)-1-thiophen-2-ylprop-1-enyl]hexa-2,4-dien-1-ol?
The IUPAC name of (2Z,4Z)-3-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-2-[(E)-1-thiophen-2-ylprop-1-enyl]hexa-2,4-dien-1-ol (CID 89344065) is (2Z,4Z)-3-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-2-[(E)-1-thiophen-2-ylprop-1-enyl]hexa-2,4-dien-1-ol.
What is the SMILES notation for (2Z,4Z)-3-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-2-[(E)-1-thiophen-2-ylprop-1-enyl]hexa-2,4-dien-1-ol?
The canonical SMILES for (2Z,4Z)-3-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-2-[(E)-1-thiophen-2-ylprop-1-enyl]hexa-2,4-dien-1-ol is C/C=C\C(=C(C(=C\C)/c1cccs1)\C(O)c1cccnc1)c1ccc(Cl)cc1F.
What is the InChIKey of (2Z,4Z)-3-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-2-[(E)-1-thiophen-2-ylprop-1-enyl]hexa-2,4-dien-1-ol?
The InChIKey is YCRULGRWTMBWCI-AGWBBCKZSA-N. The full InChI is InChI=1S/C24H21ClFNOS/c1-3-7-20(19-11-10-17(25)14-21(19)26)23(18(4-2)22-9-6-13-29-22)24(28)16-8-5-12-27-15-16/h3-15,24,28H,1-2H3/b7-3-,18-4-,23-20-.
What are the key properties of (2Z,4Z)-3-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-2-[(E)-1-thiophen-2-ylprop-1-enyl]hexa-2,4-dien-1-ol?
(2Z,4Z)-3-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-2-[(E)-1-thiophen-2-ylprop-1-enyl]hexa-2,4-dien-1-ol has a molecular weight of 425.96 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-3-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-2-[(E)-1-thiophen-2-ylprop-1-enyl]hexa-2,4-dien-1-ol is sourced from PubChem (CID 89344065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).