(E)-2-acetamido-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid

C18H16N2O6 — CID 6209770

IUPAC(E)-2-acetamido-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCC(=O)N/C(=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)C(=O)O
InChIInChI=1S/C18H16N2O6/c1-12(21)19-17(18(22)23)10-13-4-8-16(9-5-13)26-11-14-2-6-15(7-3-14)20(24)25/h2-10H,11H2,1H3,(H,19,21)(H,22,23)/b17-10+
InChIKeyLEIDJKHSSKOKOA-LICLKQGHSA-N
MW356.33 g/mol
LogP2.74
Rot. Bonds7

About (E)-2-acetamido-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid

(E)-2-acetamido-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 6209770) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is (E)-2-acetamido-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-acetamido-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID6209770
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name(E)-2-acetamido-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCC(=O)N/C(=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)C(=O)O
InChIInChI=1S/C18H16N2O6/c1-12(21)19-17(18(22)23)10-13-4-8-16(9-5-13)26-11-14-2-6-15(7-3-14)20(24)25/h2-10H,11H2,1H3,(H,19,21)(H,22,23)/b17-10+
InChIKeyLEIDJKHSSKOKOA-LICLKQGHSA-N
XLogP2.74
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.74
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

(E)-2-acetamido-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209773
(E)-2-acetamido-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6388664
2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994154
2-acetamido-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768413
N-[4-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 895335
methyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 10912370
2-benzamido-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4769102
(E)-2-acetamido-3-[4-[[2-nitro-4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 6209796
ethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 2908560
4-[(4-nitrophenyl)methoxy]benzaldehyde
CID 735836
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetamido-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-acetamido-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid (CID 6209770) is (E)-2-acetamido-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-acetamido-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-acetamido-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid is CC(=O)N/C(=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)C(=O)O.
What is the InChIKey of (E)-2-acetamido-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is LEIDJKHSSKOKOA-LICLKQGHSA-N. The full InChI is InChI=1S/C18H16N2O6/c1-12(21)19-17(18(22)23)10-13-4-8-16(9-5-13)26-11-14-2-6-15(7-3-14)20(24)25/h2-10H,11H2,1H3,(H,19,21)(H,22,23)/b17-10+.
What are the key properties of (E)-2-acetamido-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?
(E)-2-acetamido-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 356.33 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetamido-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6209770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).