3-ethenyl-N-hydroxy-2-[(Z)-prop-1-enyl]-6-[4-(4-propoxyphenyl)cyclohepta-1,3,5-trien-1-yl]pyridine-4-carboxamide

C27H28N2O3 — CID 145465485

IUPAC3-ethenyl-N-hydroxy-2-[(Z)-prop-1-enyl]-6-[4-(4-propoxyphenyl)cyclohepta-1,3,5-trien-1-yl]pyridine-4-carboxamide
SMILESC=Cc1c(C(=O)NO)cc(C2=CC=C(c3ccc(OCCC)cc3)C=CC2)nc1/C=C\C
InChIInChI=1S/C27H28N2O3/c1-4-8-25-23(6-3)24(27(30)29-31)18-26(28-25)21-10-7-9-19(11-12-21)20-13-15-22(16-14-20)32-17-5-2/h4,6-9,11-16,18,31H,3,5,10,17H2,1-2H3,(H,29,30)/b8-4-
InChIKeyHEAYNAGORZPLPS-YWEYNIOJSA-N
MW428.53 g/mol
LogP6.09
Rot. Bonds8

About 3-ethenyl-N-hydroxy-2-[(Z)-prop-1-enyl]-6-[4-(4-propoxyphenyl)cyclohepta-1,3,5-trien-1-yl]pyridine-4-carboxamide

3-ethenyl-N-hydroxy-2-[(Z)-prop-1-enyl]-6-[4-(4-propoxyphenyl)cyclohepta-1,3,5-trien-1-yl]pyridine-4-carboxamide (PubChem CID 145465485) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-ethenyl-N-hydroxy-2-[(Z)-prop-1-enyl]-6-[4-(4-propoxyphenyl)cyclohepta-1,3,5-trien-1-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-ethenyl-N-hydroxy-2-[(Z)-prop-1-enyl]-6-[4-(4-propoxyphenyl)cyclohepta-1,3,5-trien-1-yl]pyridine-4-carboxamide
PubChem CID145465485
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name3-ethenyl-N-hydroxy-2-[(Z)-prop-1-enyl]-6-[4-(4-propoxyphenyl)cyclohepta-1,3,5-trien-1-yl]pyridine-4-carboxamide
SMILESC=Cc1c(C(=O)NO)cc(C2=CC=C(c3ccc(OCCC)cc3)C=CC2)nc1/C=C\C
InChIInChI=1S/C27H28N2O3/c1-4-8-25-23(6-3)24(27(30)29-31)18-26(28-25)21-10-7-9-19(11-12-21)20-13-15-22(16-14-20)32-17-5-2/h4,6-9,11-16,18,31H,3,5,10,17H2,1-2H3,(H,29,30)/b8-4-
InChIKeyHEAYNAGORZPLPS-YWEYNIOJSA-N
XLogP6.09
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6881094
4-acetyl-2-methyl-6-(4-propoxyphenyl)pyridazin-3-one
CID 82444386
methyl N-[3-(4-propoxyphenyl)-1,2-oxazol-5-yl]carbamate
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CID 19191455
propyl 2-(4-ethenylphenoxy)acetate
CID 23504150

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-N-hydroxy-2-[(Z)-prop-1-enyl]-6-[4-(4-propoxyphenyl)cyclohepta-1,3,5-trien-1-yl]pyridine-4-carboxamide?
The IUPAC name of 3-ethenyl-N-hydroxy-2-[(Z)-prop-1-enyl]-6-[4-(4-propoxyphenyl)cyclohepta-1,3,5-trien-1-yl]pyridine-4-carboxamide (CID 145465485) is 3-ethenyl-N-hydroxy-2-[(Z)-prop-1-enyl]-6-[4-(4-propoxyphenyl)cyclohepta-1,3,5-trien-1-yl]pyridine-4-carboxamide.
What is the SMILES notation for 3-ethenyl-N-hydroxy-2-[(Z)-prop-1-enyl]-6-[4-(4-propoxyphenyl)cyclohepta-1,3,5-trien-1-yl]pyridine-4-carboxamide?
The canonical SMILES for 3-ethenyl-N-hydroxy-2-[(Z)-prop-1-enyl]-6-[4-(4-propoxyphenyl)cyclohepta-1,3,5-trien-1-yl]pyridine-4-carboxamide is C=Cc1c(C(=O)NO)cc(C2=CC=C(c3ccc(OCCC)cc3)C=CC2)nc1/C=C\C.
What is the InChIKey of 3-ethenyl-N-hydroxy-2-[(Z)-prop-1-enyl]-6-[4-(4-propoxyphenyl)cyclohepta-1,3,5-trien-1-yl]pyridine-4-carboxamide?
The InChIKey is HEAYNAGORZPLPS-YWEYNIOJSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-4-8-25-23(6-3)24(27(30)29-31)18-26(28-25)21-10-7-9-19(11-12-21)20-13-15-22(16-14-20)32-17-5-2/h4,6-9,11-16,18,31H,3,5,10,17H2,1-2H3,(H,29,30)/b8-4-.
What are the key properties of 3-ethenyl-N-hydroxy-2-[(Z)-prop-1-enyl]-6-[4-(4-propoxyphenyl)cyclohepta-1,3,5-trien-1-yl]pyridine-4-carboxamide?
3-ethenyl-N-hydroxy-2-[(Z)-prop-1-enyl]-6-[4-(4-propoxyphenyl)cyclohepta-1,3,5-trien-1-yl]pyridine-4-carboxamide has a molecular weight of 428.53 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-N-hydroxy-2-[(Z)-prop-1-enyl]-6-[4-(4-propoxyphenyl)cyclohepta-1,3,5-trien-1-yl]pyridine-4-carboxamide is sourced from PubChem (CID 145465485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).