(2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(6-propoxy-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

C29H26F3N3O4 — CID 87600137

IUPAC(2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(6-propoxy-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESCCCOc1ccc(/C(=C\C=C\C(=O)Nc2cccc3c2CC(O)C(=O)N3)c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C29H26F3N3O4/c1-2-15-39-27-14-11-19(17-33-27)21(18-9-12-20(13-10-18)29(30,31)32)5-3-8-26(37)34-23-6-4-7-24-22(23)16-25(36)28(38)35-24/h3-14,17,25,36H,2,15-16H2,1H3,(H,34,37)(H,35,38)/b8-3+,21-5-
InChIKeySHBRODNWIWIVQG-ADXQEJGJSA-N
MW537.54 g/mol
LogP5.37
Rot. Bonds8

About (2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(6-propoxy-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

(2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(6-propoxy-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 87600137) has the molecular formula C29H26F3N3O4 and a molecular weight of 537.54 g/mol. Its IUPAC name is (2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(6-propoxy-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(6-propoxy-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
PubChem CID87600137
Molecular FormulaC29H26F3N3O4
Molecular Weight537.54 g/mol
Exact Mass537.19
IUPAC Name(2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(6-propoxy-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESCCCOc1ccc(/C(=C\C=C\C(=O)Nc2cccc3c2CC(O)C(=O)N3)c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C29H26F3N3O4/c1-2-15-39-27-14-11-19(17-33-27)21(18-9-12-20(13-10-18)29(30,31)32)5-3-8-26(37)34-23-6-4-7-24-22(23)16-25(36)28(38)35-24/h3-14,17,25,36H,2,15-16H2,1H3,(H,34,37)(H,35,38)/b8-3+,21-5-
InChIKeySHBRODNWIWIVQG-ADXQEJGJSA-N
XLogP5.37
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.54
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(6-propoxy-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The IUPAC name of (2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(6-propoxy-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 87600137) is (2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(6-propoxy-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.
What is the SMILES notation for (2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(6-propoxy-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The canonical SMILES for (2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(6-propoxy-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is CCCOc1ccc(/C(=C\C=C\C(=O)Nc2cccc3c2CC(O)C(=O)N3)c2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of (2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(6-propoxy-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The InChIKey is SHBRODNWIWIVQG-ADXQEJGJSA-N. The full InChI is InChI=1S/C29H26F3N3O4/c1-2-15-39-27-14-11-19(17-33-27)21(18-9-12-20(13-10-18)29(30,31)32)5-3-8-26(37)34-23-6-4-7-24-22(23)16-25(36)28(38)35-24/h3-14,17,25,36H,2,15-16H2,1H3,(H,34,37)(H,35,38)/b8-3+,21-5-.
What are the key properties of (2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(6-propoxy-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
(2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(6-propoxy-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 537.54 g/mol, XLogP of 5.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(6-propoxy-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 87600137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).