N-[4-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]-1-benzofuran-2-carboxamide

C24H17N3O5 — CID 3893635

IUPACN-[4-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C24H17N3O5/c28-23(13-8-16-4-3-6-20(14-16)27(30)31)25-18-9-11-19(12-10-18)26-24(29)22-15-17-5-1-2-7-21(17)32-22/h1-15H,(H,25,28)(H,26,29)
InChIKeySZGJODZOUHZDIY-UHFFFAOYSA-N
MW427.42 g/mol
LogP5.25
Rot. Bonds6

About N-[4-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]-1-benzofuran-2-carboxamide

N-[4-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]-1-benzofuran-2-carboxamide (PubChem CID 3893635) has the molecular formula C24H17N3O5 and a molecular weight of 427.42 g/mol. Its IUPAC name is N-[4-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]-1-benzofuran-2-carboxamide
PubChem CID3893635
Molecular FormulaC24H17N3O5
Molecular Weight427.42 g/mol
Exact Mass427.12
IUPAC NameN-[4-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C24H17N3O5/c28-23(13-8-16-4-3-6-20(14-16)27(30)31)25-18-9-11-19(12-10-18)26-24(29)22-15-17-5-1-2-7-21(17)32-22/h1-15H,(H,25,28)(H,26,29)
InChIKeySZGJODZOUHZDIY-UHFFFAOYSA-N
XLogP5.25
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.42
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
3-(3-nitrophenyl)-N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 5200736
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
N-[4-(4-nitrophenyl)sulfanylphenyl]-1-benzofuran-2-carboxamide
CID 17296716
(E)-3-(3-aminophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 115342730
N-(3-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 677889
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 1344263
N-(4-anilinophenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17176013
N-(4-methoxyphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 6020571

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]-1-benzofuran-2-carboxamide (CID 3893635) is N-[4-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]-1-benzofuran-2-carboxamide is O=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1.
What is the InChIKey of N-[4-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is SZGJODZOUHZDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O5/c28-23(13-8-16-4-3-6-20(14-16)27(30)31)25-18-9-11-19(12-10-18)26-24(29)22-15-17-5-1-2-7-21(17)32-22/h1-15H,(H,25,28)(H,26,29).
What are the key properties of N-[4-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]-1-benzofuran-2-carboxamide?
N-[4-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 427.42 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 3893635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).