(E)-3-[4-[(E)-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid

C32H25NO7 — CID 69301922

IUPAC(E)-3-[4-[(E)-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1
InChIInChI=1S/C32H25NO7/c1-2-29(23-6-4-3-5-7-23)31(24-11-8-22(9-12-24)10-21-30(34)35)25-13-17-27(18-14-25)39-32(36)40-28-19-15-26(16-20-28)33(37)38/h3-21H,2H2,1H3,(H,34,35)/b21-10+,31-29+
InChIKeyJAHNVXSZLDFGRR-FZDSNLSESA-N
MW535.55 g/mol
LogP7.64
Rot. Bonds9

About (E)-3-[4-[(E)-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 69301922) has the molecular formula C32H25NO7 and a molecular weight of 535.55 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
PubChem CID69301922
Molecular FormulaC32H25NO7
Molecular Weight535.55 g/mol
Exact Mass535.16
IUPAC Name(E)-3-[4-[(E)-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1
InChIInChI=1S/C32H25NO7/c1-2-29(23-6-4-3-5-7-23)31(24-11-8-22(9-12-24)10-21-30(34)35)25-13-17-27(18-14-25)39-32(36)40-28-19-15-26(16-20-28)33(37)38/h3-21H,2H2,1H3,(H,34,35)/b21-10+,31-29+
InChIKeyJAHNVXSZLDFGRR-FZDSNLSESA-N
XLogP7.64
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.55
LogP ≤ 57.64
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(Z)-1-(4-benzoyloxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 11454316
(E)-3-[4-[(E)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 22144591
(E)-3-[4-[(Z)-1-[4-(2-chloroacetyl)oxyphenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 58877667
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-(3-nitrophenyl)sulfonylprop-2-enamide
CID 10209036
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene
CID 122387900
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-(1,2,2-triphenylethenyl)benzene
CID 122387898
(E)-3-[4-[(E)-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 56942249
3-[4-[1-(3H-benzimidazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66802302
[4-[(Z)-1-(4-formylphenyl)-2-phenylbut-1-enyl]phenyl] propanoate
CID 86760739
(E)-3-[4-[(E)-2-phenyl-1-[4-(1H-pyrazol-5-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
CID 86270988
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (CID 69301922) is (E)-3-[4-[(E)-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1.
What is the InChIKey of (E)-3-[4-[(E)-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is JAHNVXSZLDFGRR-FZDSNLSESA-N. The full InChI is InChI=1S/C32H25NO7/c1-2-29(23-6-4-3-5-7-23)31(24-11-8-22(9-12-24)10-21-30(34)35)25-13-17-27(18-14-25)39-32(36)40-28-19-15-26(16-20-28)33(37)38/h3-21H,2H2,1H3,(H,34,35)/b21-10+,31-29+.
What are the key properties of (E)-3-[4-[(E)-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 535.55 g/mol, XLogP of 7.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 69301922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).