N-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]-4-phenoxybenzamide

C26H23N3O4 — CID 170789618

IUPACN-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]-4-phenoxybenzamide
SMILESC=C/C(=C\C=C/C)c1ncc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(=O)n1CC=O
InChIInChI=1S/C26H23N3O4/c1-3-5-9-19(4-2)24-27-18-23(26(32)29(24)16-17-30)28-25(31)20-12-14-22(15-13-20)33-21-10-7-6-8-11-21/h3-15,17-18H,2,16H2,1H3,(H,28,31)/b5-3-,19-9+
InChIKeyLKIFEMZYEURNBD-HDBHHNSQSA-N
MW441.49 g/mol
LogP4.63
Rot. Bonds9

About N-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]-4-phenoxybenzamide

N-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]-4-phenoxybenzamide (PubChem CID 170789618) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is N-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]-4-phenoxybenzamide.

Molecular Properties

Compound NameN-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]-4-phenoxybenzamide
PubChem CID170789618
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC NameN-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]-4-phenoxybenzamide
SMILESC=C/C(=C\C=C/C)c1ncc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(=O)n1CC=O
InChIInChI=1S/C26H23N3O4/c1-3-5-9-19(4-2)24-27-18-23(26(32)29(24)16-17-30)28-25(31)20-12-14-22(15-13-20)33-21-10-7-6-8-11-21/h3-15,17-18H,2,16H2,1H3,(H,28,31)/b5-3-,19-9+
InChIKeyLKIFEMZYEURNBD-HDBHHNSQSA-N
XLogP4.63
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-ethyl-2-(4-methoxyphenyl)-6-oxopyrimidin-5-yl]benzamide
CID 142150656
ethyl 5-benzamido-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxylate
CID 102333626
2-[5-benzamido-2-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]acetic acid
CID 10293083
N-(2-chloro-3-pyridinyl)-4-phenoxybenzamide
CID 837045
N-(2-aminophenyl)-4-methylbenzamide;(3Z,5Z)-3-methylhepta-1,3,5-triene
CID 142988885
N-(2-fluorophenyl)-4-phenoxybenzamide
CID 7915018
N-(5-amino-2-methylphenyl)-4-phenoxybenzamide
CID 57326481
benzyl N-[6-oxo-1-(2-oxoethyl)-2-phenylpyrimidin-5-yl]carbamate
CID 10361338
methyl 2-[(4-phenoxybenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 39725172
3-[(4-methoxybenzoyl)amino]-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 44783251
N-[2-(1-hydroxyethyl)phenyl]-4-phenoxybenzamide
CID 110885288
4-phenoxy-N-(2-piperidin-1-ylpyrimidin-5-yl)benzamide
CID 122298612

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]-4-phenoxybenzamide?
The IUPAC name of N-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]-4-phenoxybenzamide (CID 170789618) is N-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]-4-phenoxybenzamide.
What is the SMILES notation for N-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]-4-phenoxybenzamide?
The canonical SMILES for N-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]-4-phenoxybenzamide is C=C/C(=C\C=C/C)c1ncc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(=O)n1CC=O.
What is the InChIKey of N-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]-4-phenoxybenzamide?
The InChIKey is LKIFEMZYEURNBD-HDBHHNSQSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-3-5-9-19(4-2)24-27-18-23(26(32)29(24)16-17-30)28-25(31)20-12-14-22(15-13-20)33-21-10-7-6-8-11-21/h3-15,17-18H,2,16H2,1H3,(H,28,31)/b5-3-,19-9+.
What are the key properties of N-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]-4-phenoxybenzamide?
N-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]-4-phenoxybenzamide has a molecular weight of 441.49 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]-4-phenoxybenzamide is sourced from PubChem (CID 170789618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).