(4-chlorophenyl) 3-[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoate

C21H12ClF3N2O4S — CID 2801323

IUPAC(4-chlorophenyl) 3-[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoate
SMILESO=C(C=Cc1cc([N+](=O)[O-])ccc1Sc1ccc(C(F)(F)F)cn1)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H12ClF3N2O4S/c22-15-3-6-17(7-4-15)31-20(28)10-1-13-11-16(27(29)30)5-8-18(13)32-19-9-2-14(12-26-19)21(23,24)25/h1-12H
InChIKeyBEJXQVUNUGWGBL-UHFFFAOYSA-N
MW480.85 g/mol
LogP6.43
Rot. Bonds6

About (4-chlorophenyl) 3-[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoate

(4-chlorophenyl) 3-[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoate (PubChem CID 2801323) has the molecular formula C21H12ClF3N2O4S and a molecular weight of 480.85 g/mol. Its IUPAC name is (4-chlorophenyl) 3-[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name(4-chlorophenyl) 3-[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoate
PubChem CID2801323
Molecular FormulaC21H12ClF3N2O4S
Molecular Weight480.85 g/mol
Exact Mass480.02
IUPAC Name(4-chlorophenyl) 3-[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoate
SMILESO=C(C=Cc1cc([N+](=O)[O-])ccc1Sc1ccc(C(F)(F)F)cn1)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H12ClF3N2O4S/c22-15-3-6-17(7-4-15)31-20(28)10-1-13-11-16(27(29)30)5-8-18(13)32-19-9-2-14(12-26-19)21(23,24)25/h1-12H
InChIKeyBEJXQVUNUGWGBL-UHFFFAOYSA-N
XLogP6.43
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.85
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 3-[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoate?
The IUPAC name of (4-chlorophenyl) 3-[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoate (CID 2801323) is (4-chlorophenyl) 3-[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoate.
What is the SMILES notation for (4-chlorophenyl) 3-[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoate?
The canonical SMILES for (4-chlorophenyl) 3-[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoate is O=C(C=Cc1cc([N+](=O)[O-])ccc1Sc1ccc(C(F)(F)F)cn1)Oc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) 3-[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoate?
The InChIKey is BEJXQVUNUGWGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N2O4S/c22-15-3-6-17(7-4-15)31-20(28)10-1-13-11-16(27(29)30)5-8-18(13)32-19-9-2-14(12-26-19)21(23,24)25/h1-12H.
What are the key properties of (4-chlorophenyl) 3-[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoate?
(4-chlorophenyl) 3-[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoate has a molecular weight of 480.85 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 3-[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoate is sourced from PubChem (CID 2801323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).