(E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-4-en-1-ol

C31H36N2O3 — CID 138692063

IUPAC(E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-4-en-1-ol
SMILESCC(C)N1CCC(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C31H36N2O3/c1-23(2)32-20-18-25(19-21-32)24-10-12-27(13-11-24)31(28-14-16-29(17-15-28)33(35)36)30(9-6-22-34)26-7-4-3-5-8-26/h3-5,7-8,10-17,23,25,34H,6,9,18-22H2,1-2H3/b31-30+
InChIKeyQPUKMJIGUGOLPN-NVQSTNCTSA-N
MW484.64 g/mol
LogP6.91
Rot. Bonds9

About (E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-4-en-1-ol

(E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-4-en-1-ol (PubChem CID 138692063) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is (E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-4-en-1-ol.

Molecular Properties

Compound Name(E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-4-en-1-ol
PubChem CID138692063
Molecular FormulaC31H36N2O3
Molecular Weight484.64 g/mol
Exact Mass484.27
IUPAC Name(E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-4-en-1-ol
SMILESCC(C)N1CCC(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C31H36N2O3/c1-23(2)32-20-18-25(19-21-32)24-10-12-27(13-11-24)31(28-14-16-29(17-15-28)33(35)36)30(9-6-22-34)26-7-4-3-5-8-26/h3-5,7-8,10-17,23,25,34H,6,9,18-22H2,1-2H3/b31-30+
InChIKeyQPUKMJIGUGOLPN-NVQSTNCTSA-N
XLogP6.91
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-4-en-1-ol?
The IUPAC name of (E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-4-en-1-ol (CID 138692063) is (E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-4-en-1-ol.
What is the SMILES notation for (E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-4-en-1-ol?
The canonical SMILES for (E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-4-en-1-ol is CC(C)N1CCC(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc([N+](=O)[O-])cc3)cc2)CC1.
What is the InChIKey of (E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-4-en-1-ol?
The InChIKey is QPUKMJIGUGOLPN-NVQSTNCTSA-N. The full InChI is InChI=1S/C31H36N2O3/c1-23(2)32-20-18-25(19-21-32)24-10-12-27(13-11-24)31(28-14-16-29(17-15-28)33(35)36)30(9-6-22-34)26-7-4-3-5-8-26/h3-5,7-8,10-17,23,25,34H,6,9,18-22H2,1-2H3/b31-30+.
What are the key properties of (E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-4-en-1-ol?
(E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-4-en-1-ol has a molecular weight of 484.64 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-4-en-1-ol is sourced from PubChem (CID 138692063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).