N-[2,5-dimethyl-2-[(5-methyl-2-phenyl-1,3-benzoxazol-7-yl)methyl]-3H-1-benzofuran-7-yl]-4-nitrobenzamide

C32H27N3O5 — CID 102594824

IUPACN-[2,5-dimethyl-2-[(5-methyl-2-phenyl-1,3-benzoxazol-7-yl)methyl]-3H-1-benzofuran-7-yl]-4-nitrobenzamide
SMILESCc1cc2c(c(NC(=O)c3ccc([N+](=O)[O-])cc3)c1)OC(C)(Cc1cc(C)cc3nc(-c4ccccc4)oc13)C2
InChIInChI=1S/C32H27N3O5/c1-19-13-23(28-26(15-19)34-31(39-28)22-7-5-4-6-8-22)17-32(3)18-24-14-20(2)16-27(29(24)40-32)33-30(36)21-9-11-25(12-10-21)35(37)38/h4-16H,17-18H2,1-3H3,(H,33,36)
InChIKeyIJKAVBZUCRYWND-UHFFFAOYSA-N
MW533.58 g/mol
LogP7.21
Rot. Bonds6

About N-[2,5-dimethyl-2-[(5-methyl-2-phenyl-1,3-benzoxazol-7-yl)methyl]-3H-1-benzofuran-7-yl]-4-nitrobenzamide

N-[2,5-dimethyl-2-[(5-methyl-2-phenyl-1,3-benzoxazol-7-yl)methyl]-3H-1-benzofuran-7-yl]-4-nitrobenzamide (PubChem CID 102594824) has the molecular formula C32H27N3O5 and a molecular weight of 533.58 g/mol. Its IUPAC name is N-[2,5-dimethyl-2-[(5-methyl-2-phenyl-1,3-benzoxazol-7-yl)methyl]-3H-1-benzofuran-7-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2,5-dimethyl-2-[(5-methyl-2-phenyl-1,3-benzoxazol-7-yl)methyl]-3H-1-benzofuran-7-yl]-4-nitrobenzamide
PubChem CID102594824
Molecular FormulaC32H27N3O5
Molecular Weight533.58 g/mol
Exact Mass533.20
IUPAC NameN-[2,5-dimethyl-2-[(5-methyl-2-phenyl-1,3-benzoxazol-7-yl)methyl]-3H-1-benzofuran-7-yl]-4-nitrobenzamide
SMILESCc1cc2c(c(NC(=O)c3ccc([N+](=O)[O-])cc3)c1)OC(C)(Cc1cc(C)cc3nc(-c4ccccc4)oc13)C2
InChIInChI=1S/C32H27N3O5/c1-19-13-23(28-26(15-19)34-31(39-28)22-7-5-4-6-8-22)17-32(3)18-24-14-20(2)16-27(29(24)40-32)33-30(36)21-9-11-25(12-10-21)35(37)38/h4-16H,17-18H2,1-3H3,(H,33,36)
InChIKeyIJKAVBZUCRYWND-UHFFFAOYSA-N
XLogP7.21
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[2,5-dimethyl-2-[(5-methyl-2-phenyl-1,3-benzoxazol-7-yl)methyl]-3H-1-benzofuran-7-yl]-4-nitrobenzamide?
The IUPAC name of N-[2,5-dimethyl-2-[(5-methyl-2-phenyl-1,3-benzoxazol-7-yl)methyl]-3H-1-benzofuran-7-yl]-4-nitrobenzamide (CID 102594824) is N-[2,5-dimethyl-2-[(5-methyl-2-phenyl-1,3-benzoxazol-7-yl)methyl]-3H-1-benzofuran-7-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[2,5-dimethyl-2-[(5-methyl-2-phenyl-1,3-benzoxazol-7-yl)methyl]-3H-1-benzofuran-7-yl]-4-nitrobenzamide?
The canonical SMILES for N-[2,5-dimethyl-2-[(5-methyl-2-phenyl-1,3-benzoxazol-7-yl)methyl]-3H-1-benzofuran-7-yl]-4-nitrobenzamide is Cc1cc2c(c(NC(=O)c3ccc([N+](=O)[O-])cc3)c1)OC(C)(Cc1cc(C)cc3nc(-c4ccccc4)oc13)C2.
What is the InChIKey of N-[2,5-dimethyl-2-[(5-methyl-2-phenyl-1,3-benzoxazol-7-yl)methyl]-3H-1-benzofuran-7-yl]-4-nitrobenzamide?
The InChIKey is IJKAVBZUCRYWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O5/c1-19-13-23(28-26(15-19)34-31(39-28)22-7-5-4-6-8-22)17-32(3)18-24-14-20(2)16-27(29(24)40-32)33-30(36)21-9-11-25(12-10-21)35(37)38/h4-16H,17-18H2,1-3H3,(H,33,36).
What are the key properties of N-[2,5-dimethyl-2-[(5-methyl-2-phenyl-1,3-benzoxazol-7-yl)methyl]-3H-1-benzofuran-7-yl]-4-nitrobenzamide?
N-[2,5-dimethyl-2-[(5-methyl-2-phenyl-1,3-benzoxazol-7-yl)methyl]-3H-1-benzofuran-7-yl]-4-nitrobenzamide has a molecular weight of 533.58 g/mol, XLogP of 7.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-dimethyl-2-[(5-methyl-2-phenyl-1,3-benzoxazol-7-yl)methyl]-3H-1-benzofuran-7-yl]-4-nitrobenzamide is sourced from PubChem (CID 102594824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).