N-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(3-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-5-methyl-1,2-oxazole-4-carboxamide

C29H30N4O6 — CID 73129036

IUPACN-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(3-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCN(CC)C(=O)C=C(C)c1ccc2oc(C(=O)Nc3cccc(OC)c3)c(NC(=O)c3cnoc3C)c2c1
InChIInChI=1S/C29H30N4O6/c1-6-33(7-2)25(34)13-17(3)19-11-12-24-22(14-19)26(32-28(35)23-16-30-39-18(23)4)27(38-24)29(36)31-20-9-8-10-21(15-20)37-5/h8-16H,6-7H2,1-5H3,(H,31,36)(H,32,35)
InChIKeyHZHZYDURKZRMHR-UHFFFAOYSA-N
MW530.58 g/mol
LogP5.51
Rot. Bonds9

About N-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(3-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-5-methyl-1,2-oxazole-4-carboxamide

N-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(3-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 73129036) has the molecular formula C29H30N4O6 and a molecular weight of 530.58 g/mol. Its IUPAC name is N-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(3-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(3-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID73129036
Molecular FormulaC29H30N4O6
Molecular Weight530.58 g/mol
Exact Mass530.22
IUPAC NameN-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(3-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCN(CC)C(=O)C=C(C)c1ccc2oc(C(=O)Nc3cccc(OC)c3)c(NC(=O)c3cnoc3C)c2c1
InChIInChI=1S/C29H30N4O6/c1-6-33(7-2)25(34)13-17(3)19-11-12-24-22(14-19)26(32-28(35)23-16-30-39-18(23)4)27(38-24)29(36)31-20-9-8-10-21(15-20)37-5/h8-16H,6-7H2,1-5H3,(H,31,36)(H,32,35)
InChIKeyHZHZYDURKZRMHR-UHFFFAOYSA-N
XLogP5.51
TPSA126.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-acetyl-3-[[2-(4-methoxyphenyl)acetyl]amino]-1-benzofuran-5-yl]-N,N-diethylbut-2-enamide
CID 11305768
N-[2-acetyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-3-yl]-2-cyano-3-oxobutanamide
CID 91314888
N-[2-(4-cyanobenzoyl)-5-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-en-2-yl]-1-benzofuran-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
CID 69072904
ethyl 3-amino-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate
CID 11013350
3-[[2-(3-methoxyphenoxy)acetyl]amino]-N-(3-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 20875154
N-[2-[(3-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-2-oxochromene-3-carboxamide
CID 16814409
N-(3-fluorophenyl)-3-[(3-methoxybenzoyl)amino]-1-benzofuran-2-carboxamide
CID 20875257
3-N,3-N-diethyl-1-N-(3-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109055870
5-chloro-N-(3-methoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 7992434
N-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxamide
CID 110650232
N-(3-methoxyphenyl)-2-methyl-1,3-benzoxazole-5-carboxamide
CID 110388014
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55399755

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(3-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(3-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-5-methyl-1,2-oxazole-4-carboxamide (CID 73129036) is N-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(3-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(3-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(3-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-5-methyl-1,2-oxazole-4-carboxamide is CCN(CC)C(=O)C=C(C)c1ccc2oc(C(=O)Nc3cccc(OC)c3)c(NC(=O)c3cnoc3C)c2c1.
What is the InChIKey of N-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(3-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is HZHZYDURKZRMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O6/c1-6-33(7-2)25(34)13-17(3)19-11-12-24-22(14-19)26(32-28(35)23-16-30-39-18(23)4)27(38-24)29(36)31-20-9-8-10-21(15-20)37-5/h8-16H,6-7H2,1-5H3,(H,31,36)(H,32,35).
What are the key properties of N-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(3-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-5-methyl-1,2-oxazole-4-carboxamide?
N-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(3-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 530.58 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(3-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 73129036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).