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

C19H15F3N2O6 — CID 6209797

IUPAC(E)-2-acetamido-3-[3-[[2-nitro-4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
SMILESCC(=O)N/C(=C/c1cccc(OCc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C19H15F3N2O6/c1-11(25)23-16(18(26)27)8-12-3-2-4-15(7-12)30-10-13-5-6-14(19(20,21)22)9-17(13)24(28)29/h2-9H,10H2,1H3,(H,23,25)(H,26,27)/b16-8+
InChIKeyAAQUWYZEFSRBRE-LZYBPNLTSA-N
MW424.33 g/mol
LogP3.75
Rot. Bonds7

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

(E)-2-acetamido-3-[3-[[2-nitro-4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid (PubChem CID 6209797) has the molecular formula C19H15F3N2O6 and a molecular weight of 424.33 g/mol. Its IUPAC name is (E)-2-acetamido-3-[3-[[2-nitro-4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-acetamido-3-[3-[[2-nitro-4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
PubChem CID6209797
Molecular FormulaC19H15F3N2O6
Molecular Weight424.33 g/mol
Exact Mass424.09
IUPAC Name(E)-2-acetamido-3-[3-[[2-nitro-4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
SMILESCC(=O)N/C(=C/c1cccc(OCc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C19H15F3N2O6/c1-11(25)23-16(18(26)27)8-12-3-2-4-15(7-12)30-10-13-5-6-14(19(20,21)22)9-17(13)24(28)29/h2-9H,10H2,1H3,(H,23,25)(H,26,27)/b16-8+
InChIKeyAAQUWYZEFSRBRE-LZYBPNLTSA-N
XLogP3.75
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 53.75
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-[4-[[2-nitro-4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 6209796
2-acetamido-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 67302082
2-acetamido-3-[3-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768066
2-acetamido-3-[3-[(2-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4772618
(Z)-2-acetamido-3-[3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 54848318
[2-nitro-4-(trifluoromethyl)phenyl]methyl acetate
CID 68825906
2-benzamido-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4769102
2-benzamido-3-[4-[(2,4-dinitrophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 4769155
(E)-2-acetamido-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209770
(E)-2-acetamido-3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 102755666
3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one
CID 63198876
ethyl (Z)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 46497662

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetamido-3-[3-[[2-nitro-4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-acetamido-3-[3-[[2-nitro-4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid (CID 6209797) is (E)-2-acetamido-3-[3-[[2-nitro-4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-acetamido-3-[3-[[2-nitro-4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-acetamido-3-[3-[[2-nitro-4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid is CC(=O)N/C(=C/c1cccc(OCc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (E)-2-acetamido-3-[3-[[2-nitro-4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid?
The InChIKey is AAQUWYZEFSRBRE-LZYBPNLTSA-N. The full InChI is InChI=1S/C19H15F3N2O6/c1-11(25)23-16(18(26)27)8-12-3-2-4-15(7-12)30-10-13-5-6-14(19(20,21)22)9-17(13)24(28)29/h2-9H,10H2,1H3,(H,23,25)(H,26,27)/b16-8+.
What are the key properties of (E)-2-acetamido-3-[3-[[2-nitro-4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid?
(E)-2-acetamido-3-[3-[[2-nitro-4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid has a molecular weight of 424.33 g/mol, XLogP of 3.75, 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-[3-[[2-nitro-4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6209797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).