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

C35H30N4O7 — CID 69072904

IUPACN-[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
SMILESCOc1ccc(CCNC(=O)C=C(C)c2ccc3oc(C(=O)c4ccc(C#N)cc4)c(NC(=O)c4cnoc4C)c3c2)cc1OC
InChIInChI=1S/C35H30N4O7/c1-20(15-31(40)37-14-13-22-7-11-29(43-3)30(16-22)44-4)25-10-12-28-26(17-25)32(39-35(42)27-19-38-46-21(27)2)34(45-28)33(41)24-8-5-23(18-36)6-9-24/h5-12,15-17,19H,13-14H2,1-4H3,(H,37,40)(H,39,42)
InChIKeyRTZTYJZCDZTFEN-UHFFFAOYSA-N
MW618.65 g/mol
LogP5.86
Rot. Bonds11

About 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

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 (PubChem CID 69072904) has the molecular formula C35H30N4O7 and a molecular weight of 618.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID69072904
Molecular FormulaC35H30N4O7
Molecular Weight618.65 g/mol
Exact Mass618.21
IUPAC NameN-[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
SMILESCOc1ccc(CCNC(=O)C=C(C)c2ccc3oc(C(=O)c4ccc(C#N)cc4)c(NC(=O)c4cnoc4C)c3c2)cc1OC
InChIInChI=1S/C35H30N4O7/c1-20(15-31(40)37-14-13-22-7-11-29(43-3)30(16-22)44-4)25-10-12-28-26(17-25)32(39-35(42)27-19-38-46-21(27)2)34(45-28)33(41)24-8-5-23(18-36)6-9-24/h5-12,15-17,19H,13-14H2,1-4H3,(H,37,40)(H,39,42)
InChIKeyRTZTYJZCDZTFEN-UHFFFAOYSA-N
XLogP5.86
TPSA156.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.65
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylic acid
CID 69075253
N-[(3,4-dimethoxyphenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 110682584
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 46650400
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1-benzofuran-3-carboxamide
CID 110703150
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
3-(4-cyanoanilino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 109028224
2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 46084251
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53104944
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide
CID 35346022
1-(5-bromo-4-cyano-2-pyridinyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 75510481
5-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-oxazole-4-carboxamide
CID 59170186
3-(4-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide
CID 54096565

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CCNC(=O)C=C(C)c2ccc3oc(C(=O)c4ccc(C#N)cc4)c(NC(=O)c4cnoc4C)c3c2)cc1OC.
What is the InChIKey of 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?
The InChIKey is RTZTYJZCDZTFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O7/c1-20(15-31(40)37-14-13-22-7-11-29(43-3)30(16-22)44-4)25-10-12-28-26(17-25)32(39-35(42)27-19-38-46-21(27)2)34(45-28)33(41)24-8-5-23(18-36)6-9-24/h5-12,15-17,19H,13-14H2,1-4H3,(H,37,40)(H,39,42).
What are the key properties of 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?
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 has a molecular weight of 618.65 g/mol, XLogP of 5.86, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69072904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).