4-[(S)-amino-[7-(3-methoxyphenyl)-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile

C27H21N5O4 — CID 44565022

IUPAC4-[(S)-amino-[7-(3-methoxyphenyl)-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile
SMILESCOc1cccc(-c2cc([N+](=O)[O-])cc3cc([C@](N)(c4ccc(C#N)cc4)c4cncn4C)oc23)c1
InChIInChI=1S/C27H21N5O4/c1-31-16-30-15-24(31)27(29,20-8-6-17(14-28)7-9-20)25-12-19-10-21(32(33)34)13-23(26(19)36-25)18-4-3-5-22(11-18)35-2/h3-13,15-16H,29H2,1-2H3/t27-/m0/s1
InChIKeyMWUKOHOBDTWNMQ-MHZLTWQESA-N
MW479.50 g/mol
LogP4.87
Rot. Bonds6

About 4-[(S)-amino-[7-(3-methoxyphenyl)-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile

4-[(S)-amino-[7-(3-methoxyphenyl)-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile (PubChem CID 44565022) has the molecular formula C27H21N5O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is 4-[(S)-amino-[7-(3-methoxyphenyl)-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(S)-amino-[7-(3-methoxyphenyl)-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile
PubChem CID44565022
Molecular FormulaC27H21N5O4
Molecular Weight479.50 g/mol
Exact Mass479.16
IUPAC Name4-[(S)-amino-[7-(3-methoxyphenyl)-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile
SMILESCOc1cccc(-c2cc([N+](=O)[O-])cc3cc([C@](N)(c4ccc(C#N)cc4)c4cncn4C)oc23)c1
InChIInChI=1S/C27H21N5O4/c1-31-16-30-15-24(31)27(29,20-8-6-17(14-28)7-9-20)25-12-19-10-21(32(33)34)13-23(26(19)36-25)18-4-3-5-22(11-18)35-2/h3-13,15-16H,29H2,1-2H3/t27-/m0/s1
InChIKeyMWUKOHOBDTWNMQ-MHZLTWQESA-N
XLogP4.87
TPSA133.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(S)-amino-[7-(3-methoxyphenyl)-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile?
The IUPAC name of 4-[(S)-amino-[7-(3-methoxyphenyl)-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile (CID 44565022) is 4-[(S)-amino-[7-(3-methoxyphenyl)-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(S)-amino-[7-(3-methoxyphenyl)-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(S)-amino-[7-(3-methoxyphenyl)-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile is COc1cccc(-c2cc([N+](=O)[O-])cc3cc([C@](N)(c4ccc(C#N)cc4)c4cncn4C)oc23)c1.
What is the InChIKey of 4-[(S)-amino-[7-(3-methoxyphenyl)-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile?
The InChIKey is MWUKOHOBDTWNMQ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H21N5O4/c1-31-16-30-15-24(31)27(29,20-8-6-17(14-28)7-9-20)25-12-19-10-21(32(33)34)13-23(26(19)36-25)18-4-3-5-22(11-18)35-2/h3-13,15-16H,29H2,1-2H3/t27-/m0/s1.
What are the key properties of 4-[(S)-amino-[7-(3-methoxyphenyl)-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile?
4-[(S)-amino-[7-(3-methoxyphenyl)-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile has a molecular weight of 479.50 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-amino-[7-(3-methoxyphenyl)-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile is sourced from PubChem (CID 44565022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).