N-(1-ethenylcyclobutyl)-4-(oxomethylidene)-3-phenylmethoxypyran-2-carboxamide

C20H19NO4 — CID 176529625

IUPACN-(1-ethenylcyclobutyl)-4-(oxomethylidene)-3-phenylmethoxypyran-2-carboxamide
SMILESC=CC1(NC(=O)C2=C(OCc3ccccc3)C(=C=O)C=CO2)CCC1
InChIInChI=1S/C20H19NO4/c1-2-20(10-6-11-20)21-19(23)18-17(16(13-22)9-12-24-18)25-14-15-7-4-3-5-8-15/h2-5,7-9,12H,1,6,10-11,14H2,(H,21,23)
InChIKeyLJFYACWDZSVMOZ-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.94
Rot. Bonds6

About N-(1-ethenylcyclobutyl)-4-(oxomethylidene)-3-phenylmethoxypyran-2-carboxamide

N-(1-ethenylcyclobutyl)-4-(oxomethylidene)-3-phenylmethoxypyran-2-carboxamide (PubChem CID 176529625) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is N-(1-ethenylcyclobutyl)-4-(oxomethylidene)-3-phenylmethoxypyran-2-carboxamide.

Molecular Properties

Compound NameN-(1-ethenylcyclobutyl)-4-(oxomethylidene)-3-phenylmethoxypyran-2-carboxamide
PubChem CID176529625
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC NameN-(1-ethenylcyclobutyl)-4-(oxomethylidene)-3-phenylmethoxypyran-2-carboxamide
SMILESC=CC1(NC(=O)C2=C(OCc3ccccc3)C(=C=O)C=CO2)CCC1
InChIInChI=1S/C20H19NO4/c1-2-20(10-6-11-20)21-19(23)18-17(16(13-22)9-12-24-18)25-14-15-7-4-3-5-8-15/h2-5,7-9,12H,1,6,10-11,14H2,(H,21,23)
InChIKeyLJFYACWDZSVMOZ-UHFFFAOYSA-N
XLogP2.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(1-ethenylcyclobutyl)carbamoyl]-4-(oxomethylidene)-3-phenylmethoxy-1-pyridinyl]carbamate
CID 176533978
1-amino-N-(1-ethenylcyclobutyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide
CID 156780552
2-[1-[[2-(2-phenylmethoxyphenoxy)acetyl]amino]cyclobutyl]acetic acid
CID 119217220
1-amino-N-phenylmethoxycyclopentane-1-carboxamide
CID 21491908
benzyl 1-formylcyclohexane-1-carboxylate
CID 18623884
1-[(1-hydroxycyclobutyl)methyl]-3-[(4-phenylmethoxyphenyl)methyl]urea
CID 111438140
N-(1-benzylcyclopropyl)prop-2-enamide
CID 146108145
benzyl (3S)-3-ethenyl-1-oxa-4-azaspiro[4.4]nonane-4-carboxylate
CID 176639056
2-(1-isocyanatocyclobutyl)-6-phenylmethoxyphenol
CID 117476020
4-(methoxymethyl)-N-(1-phenylcyclobutyl)benzamide
CID 51273147
2-bromo-4-[(1-ethenylcyclopentyl)carbamoyl]benzoic acid
CID 166289770
4-amino-N-phenylmethoxyoxane-4-carboxamide
CID 115295026

Frequently Asked Questions

What is the IUPAC name of N-(1-ethenylcyclobutyl)-4-(oxomethylidene)-3-phenylmethoxypyran-2-carboxamide?
The IUPAC name of N-(1-ethenylcyclobutyl)-4-(oxomethylidene)-3-phenylmethoxypyran-2-carboxamide (CID 176529625) is N-(1-ethenylcyclobutyl)-4-(oxomethylidene)-3-phenylmethoxypyran-2-carboxamide.
What is the SMILES notation for N-(1-ethenylcyclobutyl)-4-(oxomethylidene)-3-phenylmethoxypyran-2-carboxamide?
The canonical SMILES for N-(1-ethenylcyclobutyl)-4-(oxomethylidene)-3-phenylmethoxypyran-2-carboxamide is C=CC1(NC(=O)C2=C(OCc3ccccc3)C(=C=O)C=CO2)CCC1.
What is the InChIKey of N-(1-ethenylcyclobutyl)-4-(oxomethylidene)-3-phenylmethoxypyran-2-carboxamide?
The InChIKey is LJFYACWDZSVMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-2-20(10-6-11-20)21-19(23)18-17(16(13-22)9-12-24-18)25-14-15-7-4-3-5-8-15/h2-5,7-9,12H,1,6,10-11,14H2,(H,21,23).
What are the key properties of N-(1-ethenylcyclobutyl)-4-(oxomethylidene)-3-phenylmethoxypyran-2-carboxamide?
N-(1-ethenylcyclobutyl)-4-(oxomethylidene)-3-phenylmethoxypyran-2-carboxamide has a molecular weight of 337.38 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethenylcyclobutyl)-4-(oxomethylidene)-3-phenylmethoxypyran-2-carboxamide is sourced from PubChem (CID 176529625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).