(E)-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]-7-phenylhept-6-enoic acid

C24H27NO4 — CID 11211546

IUPAC(E)-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]-7-phenylhept-6-enoic acid
SMILESO=C(O)C(CCC/C=C/c1ccccc1)CCC/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H27NO4/c26-24(27)22(14-8-2-6-12-20-10-4-1-5-11-20)15-9-3-7-13-21-16-18-23(19-17-21)25(28)29/h1,4-7,10-13,16-19,22H,2-3,8-9,14-15H2,(H,26,27)/b12-6+,13-7+
InChIKeyCWJHVUWDHZFJNO-PWHKKFIBSA-N
MW393.48 g/mol
LogP6.36
Rot. Bonds12

About (E)-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]-7-phenylhept-6-enoic acid

(E)-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]-7-phenylhept-6-enoic acid (PubChem CID 11211546) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is (E)-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]-7-phenylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]-7-phenylhept-6-enoic acid
PubChem CID11211546
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name(E)-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]-7-phenylhept-6-enoic acid
SMILESO=C(O)C(CCC/C=C/c1ccccc1)CCC/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H27NO4/c26-24(27)22(14-8-2-6-12-20-10-4-1-5-11-20)15-9-3-7-13-21-16-18-23(19-17-21)25(28)29/h1,4-7,10-13,16-19,22H,2-3,8-9,14-15H2,(H,26,27)/b12-6+,13-7+
InChIKeyCWJHVUWDHZFJNO-PWHKKFIBSA-N
XLogP6.36
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium
CID 19914868
(1E,4E)-1-(4-nitrophenyl)-5-phenylpenta-1,4-dien-3-ol
CID 23263853
1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene
CID 6258529
(E)-N-(4-nitrophenyl)-4-phenylbut-3-enamide
CID 62706949
N-[4-(4-nitrophenyl)but-3-enyl]acetamide
CID 170488748
(E)-2-(3-aminopropyl)-5-phenylpent-4-enoic acid
CID 104681285
1-[(E)-3-bromoprop-1-enyl]-4-nitrobenzene
CID 10444388
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
6-amino-2-[(E)-3-phenylprop-2-enyl]hexanoic acid
CID 104681542
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,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-nitrophenyl)pent-4-enoic acid
CID 71501169

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]-7-phenylhept-6-enoic acid?
The IUPAC name of (E)-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]-7-phenylhept-6-enoic acid (CID 11211546) is (E)-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]-7-phenylhept-6-enoic acid.
What is the SMILES notation for (E)-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]-7-phenylhept-6-enoic acid?
The canonical SMILES for (E)-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]-7-phenylhept-6-enoic acid is O=C(O)C(CCC/C=C/c1ccccc1)CCC/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]-7-phenylhept-6-enoic acid?
The InChIKey is CWJHVUWDHZFJNO-PWHKKFIBSA-N. The full InChI is InChI=1S/C24H27NO4/c26-24(27)22(14-8-2-6-12-20-10-4-1-5-11-20)15-9-3-7-13-21-16-18-23(19-17-21)25(28)29/h1,4-7,10-13,16-19,22H,2-3,8-9,14-15H2,(H,26,27)/b12-6+,13-7+.
What are the key properties of (E)-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]-7-phenylhept-6-enoic acid?
(E)-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]-7-phenylhept-6-enoic acid has a molecular weight of 393.48 g/mol, XLogP of 6.36, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]-7-phenylhept-6-enoic acid is sourced from PubChem (CID 11211546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).