4-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenoxy]benzoic acid

C22H16N2O6 — CID 174548810

IUPAC4-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenoxy]benzoic acid
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccccc1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H16N2O6/c25-21(14-7-15-5-10-17(11-6-15)24(28)29)23-19-3-1-2-4-20(19)30-18-12-8-16(9-13-18)22(26)27/h1-14H,(H,23,25)(H,26,27)/b14-7+
InChIKeyANDZHESIXXXSFT-VGOFMYFVSA-N
MW404.38 g/mol
LogP4.74
Rot. Bonds7

About 4-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenoxy]benzoic acid

4-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenoxy]benzoic acid (PubChem CID 174548810) has the molecular formula C22H16N2O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is 4-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenoxy]benzoic acid
PubChem CID174548810
Molecular FormulaC22H16N2O6
Molecular Weight404.38 g/mol
Exact Mass404.10
IUPAC Name4-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenoxy]benzoic acid
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccccc1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H16N2O6/c25-21(14-7-15-5-10-17(11-6-15)24(28)29)23-19-3-1-2-4-20(19)30-18-12-8-16(9-13-18)22(26)27/h1-14H,(H,23,25)(H,26,27)/b14-7+
InChIKeyANDZHESIXXXSFT-VGOFMYFVSA-N
XLogP4.74
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 54.74
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

4-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]phenoxy]benzoic acid
CID 174534966
(Z)-N-(2-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 20834743
N-(2-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 3127031
(E)-3-(4-methoxyphenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 896961
(E)-3-(4-fluorophenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 844863
3-(4-bromophenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 1001544
(E)-3-(4-bromophenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 1001546
3-(4-nitrophenyl)-N-[4-[4-[3-(4-nitrophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide
CID 5115471
3-(4-nitrophenyl)-N-[3-[3-(4-nitrophenyl)prop-2-enoylamino]naphthalen-2-yl]prop-2-enamide
CID 3974611
4-hydroxy-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 108730194
N-(2-methoxyphenyl)-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 9244896
N-(2-iodophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4591037

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenoxy]benzoic acid?
The IUPAC name of 4-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenoxy]benzoic acid (CID 174548810) is 4-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenoxy]benzoic acid.
What is the SMILES notation for 4-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenoxy]benzoic acid?
The canonical SMILES for 4-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenoxy]benzoic acid is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccccc1Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenoxy]benzoic acid?
The InChIKey is ANDZHESIXXXSFT-VGOFMYFVSA-N. The full InChI is InChI=1S/C22H16N2O6/c25-21(14-7-15-5-10-17(11-6-15)24(28)29)23-19-3-1-2-4-20(19)30-18-12-8-16(9-13-18)22(26)27/h1-14H,(H,23,25)(H,26,27)/b14-7+.
What are the key properties of 4-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenoxy]benzoic acid?
4-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenoxy]benzoic acid has a molecular weight of 404.38 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenoxy]benzoic acid is sourced from PubChem (CID 174548810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).