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

C20H20N2O7 — CID 6209773

IUPAC(E)-2-acetamido-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C(/NC(C)=O)C(=O)O)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N2O7/c1-3-28-19-11-15(10-17(20(24)25)21-13(2)23)6-9-18(19)29-12-14-4-7-16(8-5-14)22(26)27/h4-11H,3,12H2,1-2H3,(H,21,23)(H,24,25)/b17-10+
InChIKeyRSNJSFPSWCBSKG-LICLKQGHSA-N
MW400.39 g/mol
LogP3.13
Rot. Bonds9

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

(E)-2-acetamido-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 6209773) has the molecular formula C20H20N2O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is (E)-2-acetamido-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-acetamido-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID6209773
Molecular FormulaC20H20N2O7
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name(E)-2-acetamido-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C(/NC(C)=O)C(=O)O)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N2O7/c1-3-28-19-11-15(10-17(20(24)25)21-13(2)23)6-9-18(19)29-12-14-4-7-16(8-5-14)22(26)27/h4-11H,3,12H2,1-2H3,(H,21,23)(H,24,25)/b17-10+
InChIKeyRSNJSFPSWCBSKG-LICLKQGHSA-N
XLogP3.13
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209603
2-acetamido-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768413
(E)-2-acetamido-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209770
2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile
CID 23860977
(E)-2-acetamido-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6388664
2-benzamido-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4772715
2-benzoyl-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4036263
2-benzamido-3-[4-[(2,4-dinitrophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 4769155
2-acetamido-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768172
(E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enethioamide
CID 6154363
(E)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374705
(E)-3-[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126217083

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetamido-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-acetamido-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid (CID 6209773) is (E)-2-acetamido-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-acetamido-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-acetamido-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid is CCOc1cc(/C=C(/NC(C)=O)C(=O)O)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-2-acetamido-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is RSNJSFPSWCBSKG-LICLKQGHSA-N. The full InChI is InChI=1S/C20H20N2O7/c1-3-28-19-11-15(10-17(20(24)25)21-13(2)23)6-9-18(19)29-12-14-4-7-16(8-5-14)22(26)27/h4-11H,3,12H2,1-2H3,(H,21,23)(H,24,25)/b17-10+.
What are the key properties of (E)-2-acetamido-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?
(E)-2-acetamido-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 400.39 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetamido-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6209773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).