(Z)-2-benzamido-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoic acid

C20H14N2O6 — CID 6480687

IUPAC(Z)-2-benzamido-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)NC(=O)c1ccccc1
InChIInChI=1S/C20H14N2O6/c23-19(13-6-2-1-3-7-13)21-16(20(24)25)12-14-10-11-18(28-14)15-8-4-5-9-17(15)22(26)27/h1-12H,(H,21,23)(H,24,25)/b16-12-
InChIKeyBNIKPXHBJXAQLZ-VBKFSLOCSA-N
MW378.34 g/mol
LogP3.71
Rot. Bonds6

About (Z)-2-benzamido-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoic acid

(Z)-2-benzamido-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoic acid (PubChem CID 6480687) has the molecular formula C20H14N2O6 and a molecular weight of 378.34 g/mol. Its IUPAC name is (Z)-2-benzamido-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-benzamido-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoic acid
PubChem CID6480687
Molecular FormulaC20H14N2O6
Molecular Weight378.34 g/mol
Exact Mass378.09
IUPAC Name(Z)-2-benzamido-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)NC(=O)c1ccccc1
InChIInChI=1S/C20H14N2O6/c23-19(13-6-2-1-3-7-13)21-16(20(24)25)12-14-10-11-18(28-14)15-8-4-5-9-17(15)22(26)27/h1-12H,(H,21,23)(H,24,25)/b16-12-
InChIKeyBNIKPXHBJXAQLZ-VBKFSLOCSA-N
XLogP3.71
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-benzamido-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-benzamido-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoic acid (CID 6480687) is (Z)-2-benzamido-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-benzamido-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-benzamido-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoic acid is O=C(O)/C(=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)NC(=O)c1ccccc1.
What is the InChIKey of (Z)-2-benzamido-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoic acid?
The InChIKey is BNIKPXHBJXAQLZ-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H14N2O6/c23-19(13-6-2-1-3-7-13)21-16(20(24)25)12-14-10-11-18(28-14)15-8-4-5-9-17(15)22(26)27/h1-12H,(H,21,23)(H,24,25)/b16-12-.
What are the key properties of (Z)-2-benzamido-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoic acid?
(Z)-2-benzamido-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoic acid has a molecular weight of 378.34 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-benzamido-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 6480687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).