2-(4-fluorophenyl)-5-[3-[[(2E,4Z)-6-iodo-2-methylhexa-2,4-dienyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide

C30H26FIN2O3 — CID 88900782

IUPAC2-(4-fluorophenyl)-5-[3-[[(2E,4Z)-6-iodo-2-methylhexa-2,4-dienyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)NC/C(C)=C/C=C\CI)c3)cc12
InChIInChI=1S/C30H26FIN2O3/c1-19(6-3-4-15-32)18-34-29(35)23-8-5-7-21(16-23)22-11-14-26-25(17-22)27(30(36)33-2)28(37-26)20-9-12-24(31)13-10-20/h3-14,16-17H,15,18H2,1-2H3,(H,33,36)(H,34,35)/b4-3-,19-6+
InChIKeyPXHOAJYYZIVRPZ-IRBPDOHVSA-N
MW608.45 g/mol
LogP6.93
Rot. Bonds8

About 2-(4-fluorophenyl)-5-[3-[[(2E,4Z)-6-iodo-2-methylhexa-2,4-dienyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[3-[[(2E,4Z)-6-iodo-2-methylhexa-2,4-dienyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 88900782) has the molecular formula C30H26FIN2O3 and a molecular weight of 608.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[3-[[(2E,4Z)-6-iodo-2-methylhexa-2,4-dienyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[3-[[(2E,4Z)-6-iodo-2-methylhexa-2,4-dienyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
PubChem CID88900782
Molecular FormulaC30H26FIN2O3
Molecular Weight608.45 g/mol
Exact Mass608.10
IUPAC Name2-(4-fluorophenyl)-5-[3-[[(2E,4Z)-6-iodo-2-methylhexa-2,4-dienyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)NC/C(C)=C/C=C\CI)c3)cc12
InChIInChI=1S/C30H26FIN2O3/c1-19(6-3-4-15-32)18-34-29(35)23-8-5-7-21(16-23)22-11-14-26-25(17-22)27(30(36)33-2)28(37-26)20-9-12-24(31)13-10-20/h3-14,16-17H,15,18H2,1-2H3,(H,33,36)(H,34,35)/b4-3-,19-6+
InChIKeyPXHOAJYYZIVRPZ-IRBPDOHVSA-N
XLogP6.93
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.45
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 143956901
2-(4-fluorophenyl)-N-methyl-5-[3-(3-methylbutylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 59275255
2-(4-fluorophenyl)-N-methyl-5-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275235
5-(3-carbamoylphenyl)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275770
2-(4-fluorophenyl)-N-methyl-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275514
2-(4-fluorophenyl)-N-methyl-5-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 59275277
2-(4-fluorophenyl)-5-[3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275316
2-(4-fluorophenyl)-5-[3-[[1-(4-fluorophenyl)cyclopropyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275141
2-(4-fluorophenyl)-5-[3-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275497
methyl 1-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]amino]cyclopropane-1-carboxylate
CID 143956944
2-[3-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]amino]phenyl]acetic acid
CID 59275256
2-(4-fluorophenyl)-N-methyl-5-[3-[(2-methylpyrazol-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275721

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[3-[[(2E,4Z)-6-iodo-2-methylhexa-2,4-dienyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[3-[[(2E,4Z)-6-iodo-2-methylhexa-2,4-dienyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide (CID 88900782) is 2-(4-fluorophenyl)-5-[3-[[(2E,4Z)-6-iodo-2-methylhexa-2,4-dienyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[3-[[(2E,4Z)-6-iodo-2-methylhexa-2,4-dienyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[3-[[(2E,4Z)-6-iodo-2-methylhexa-2,4-dienyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)NC/C(C)=C/C=C\CI)c3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-[3-[[(2E,4Z)-6-iodo-2-methylhexa-2,4-dienyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is PXHOAJYYZIVRPZ-IRBPDOHVSA-N. The full InChI is InChI=1S/C30H26FIN2O3/c1-19(6-3-4-15-32)18-34-29(35)23-8-5-7-21(16-23)22-11-14-26-25(17-22)27(30(36)33-2)28(37-26)20-9-12-24(31)13-10-20/h3-14,16-17H,15,18H2,1-2H3,(H,33,36)(H,34,35)/b4-3-,19-6+.
What are the key properties of 2-(4-fluorophenyl)-5-[3-[[(2E,4Z)-6-iodo-2-methylhexa-2,4-dienyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[3-[[(2E,4Z)-6-iodo-2-methylhexa-2,4-dienyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 608.45 g/mol, XLogP of 6.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[3-[[(2E,4Z)-6-iodo-2-methylhexa-2,4-dienyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 88900782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).