(3-nitrophenyl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

C23H17NO6 — CID 3908224

IUPAC(3-nitrophenyl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)c1oc2ccccc2c1COc1ccccc1
InChIInChI=1S/C23H17NO6/c25-23(29-14-16-7-6-8-17(13-16)24(26)27)22-20(15-28-18-9-2-1-3-10-18)19-11-4-5-12-21(19)30-22/h1-13H,14-15H2
InChIKeyQTKBSBYFBYTJHK-UHFFFAOYSA-N
MW403.39 g/mol
LogP5.28
Rot. Bonds7

About (3-nitrophenyl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

(3-nitrophenyl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 3908224) has the molecular formula C23H17NO6 and a molecular weight of 403.39 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID3908224
Molecular FormulaC23H17NO6
Molecular Weight403.39 g/mol
Exact Mass403.11
IUPAC Name(3-nitrophenyl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)c1oc2ccccc2c1COc1ccccc1
InChIInChI=1S/C23H17NO6/c25-23(29-14-16-7-6-8-17(13-16)24(26)27)22-20(15-28-18-9-2-1-3-10-18)19-11-4-5-12-21(19)30-22/h1-13H,14-15H2
InChIKeyQTKBSBYFBYTJHK-UHFFFAOYSA-N
XLogP5.28
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.39
LogP ≤ 55.28
H-Bond Donors ≤ 50
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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Related Compounds

(3-nitrophenyl)methyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 55312482
(3-methoxyphenyl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18098570
(5-methoxycarbonylfuran-2-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 7903992
N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 16960532
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
(3-nitrophenyl)methyl 3-phenoxybenzoate
CID 2097644
3-(methoxymethyl)-N-(3-nitrophenyl)-1-benzofuran-2-carboxamide
CID 9070735
[2-(3-methoxypropylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 8526816
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
N-[3-(hydroxymethyl)phenyl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 112766618
(2-oxo-2-thiophen-2-ylethyl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 7904042
1-nitro-3-[(4-phenylphenoxy)methyl]benzene
CID 58287787

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of (3-nitrophenyl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (CID 3908224) is (3-nitrophenyl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for (3-nitrophenyl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for (3-nitrophenyl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is O=C(OCc1cccc([N+](=O)[O-])c1)c1oc2ccccc2c1COc1ccccc1.
What is the InChIKey of (3-nitrophenyl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is QTKBSBYFBYTJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO6/c25-23(29-14-16-7-6-8-17(13-16)24(26)27)22-20(15-28-18-9-2-1-3-10-18)19-11-4-5-12-21(19)30-22/h1-13H,14-15H2.
What are the key properties of (3-nitrophenyl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
(3-nitrophenyl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 403.39 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 3908224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).