(E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide

C21H15ClN4O4 — CID 6223723

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESO=C(NCc1ccco1)/C(=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H15ClN4O4/c22-16-8-7-13(11-19(16)26(28)29)10-15(21(27)23-12-14-4-3-9-30-14)20-24-17-5-1-2-6-18(17)25-20/h1-11H,12H2,(H,23,27)(H,24,25)/b15-10+
InChIKeyRTCWSQHJIZYNRI-XNTDXEJSSA-N
MW422.83 g/mol
LogP4.57
Rot. Bonds6

About (E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide

(E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 6223723) has the molecular formula C21H15ClN4O4 and a molecular weight of 422.83 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
PubChem CID6223723
Molecular FormulaC21H15ClN4O4
Molecular Weight422.83 g/mol
Exact Mass422.08
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESO=C(NCc1ccco1)/C(=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H15ClN4O4/c22-16-8-7-13(11-19(16)26(28)29)10-15(21(27)23-12-14-4-3-9-30-14)20-24-17-5-1-2-6-18(17)25-20/h1-11H,12H2,(H,23,27)(H,24,25)/b15-10+
InChIKeyRTCWSQHJIZYNRI-XNTDXEJSSA-N
XLogP4.57
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.83
LogP ≤ 54.57
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

(Z)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enamide
CID 135734024
(E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 5291587
N-(1H-benzimidazol-2-ylmethyl)-4-chloro-2-nitrobenzamide
CID 18105058
(E)-2-(1H-benzimidazol-2-yl)-N-[(4-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide
CID 135781270
2-cyano-N-(furan-2-ylmethyl)-3-(2-nitrophenyl)prop-2-enamide
CID 4963256
2-(1H-benzimidazol-2-yl)-3-(furan-2-yl)-1-phenylprop-2-en-1-one
CID 2861223
(E)-3-(1,3-benzothiazol-2-yl)-4-(4-chloro-3-nitrophenyl)but-3-enoic acid
CID 8862754
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863351
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile
CID 5286536
2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile
CID 4202878
N-[1-(1H-benzimidazol-2-yl)-2-(4-chlorophenyl)ethenyl]furan-2-carboxamide
CID 2860636
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 2480961

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide (CID 6223723) is (E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide is O=C(NCc1ccco1)/C(=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is RTCWSQHJIZYNRI-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H15ClN4O4/c22-16-8-7-13(11-19(16)26(28)29)10-15(21(27)23-12-14-4-3-9-30-14)20-24-17-5-1-2-6-18(17)25-20/h1-11H,12H2,(H,23,27)(H,24,25)/b15-10+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
(E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 422.83 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 6223723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).