(E)-5-(4-aminophenyl)-4-phenyl-5-[4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]pent-4-en-1-ol

C31H36N2O — CID 138657716

IUPAC(E)-5-(4-aminophenyl)-4-phenyl-5-[4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]pent-4-en-1-ol
SMILESCC(C)N1CC=C(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(N)cc3)cc2)CC1
InChIInChI=1S/C31H36N2O/c1-23(2)33-20-18-25(19-21-33)24-10-12-27(13-11-24)31(28-14-16-29(32)17-15-28)30(9-6-22-34)26-7-4-3-5-8-26/h3-5,7-8,10-18,23,34H,6,9,19-22,32H2,1-2H3/b31-30+
InChIKeySHXDLOJWBQQNMK-NVQSTNCTSA-N
MW452.64 g/mol
LogP6.50
Rot. Bonds8

About (E)-5-(4-aminophenyl)-4-phenyl-5-[4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]pent-4-en-1-ol

(E)-5-(4-aminophenyl)-4-phenyl-5-[4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]pent-4-en-1-ol (PubChem CID 138657716) has the molecular formula C31H36N2O and a molecular weight of 452.64 g/mol. Its IUPAC name is (E)-5-(4-aminophenyl)-4-phenyl-5-[4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]pent-4-en-1-ol.

Molecular Properties

Compound Name(E)-5-(4-aminophenyl)-4-phenyl-5-[4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]pent-4-en-1-ol
PubChem CID138657716
Molecular FormulaC31H36N2O
Molecular Weight452.64 g/mol
Exact Mass452.28
IUPAC Name(E)-5-(4-aminophenyl)-4-phenyl-5-[4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]pent-4-en-1-ol
SMILESCC(C)N1CC=C(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(N)cc3)cc2)CC1
InChIInChI=1S/C31H36N2O/c1-23(2)33-20-18-25(19-21-33)24-10-12-27(13-11-24)31(28-14-16-29(32)17-15-28)30(9-6-22-34)26-7-4-3-5-8-26/h3-5,7-8,10-18,23,34H,6,9,19-22,32H2,1-2H3/b31-30+
InChIKeySHXDLOJWBQQNMK-NVQSTNCTSA-N
XLogP6.50
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-aminophenyl)-4-phenyl-5-[4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]pent-4-en-1-ol?
The IUPAC name of (E)-5-(4-aminophenyl)-4-phenyl-5-[4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]pent-4-en-1-ol (CID 138657716) is (E)-5-(4-aminophenyl)-4-phenyl-5-[4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]pent-4-en-1-ol.
What is the SMILES notation for (E)-5-(4-aminophenyl)-4-phenyl-5-[4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]pent-4-en-1-ol?
The canonical SMILES for (E)-5-(4-aminophenyl)-4-phenyl-5-[4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]pent-4-en-1-ol is CC(C)N1CC=C(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(N)cc3)cc2)CC1.
What is the InChIKey of (E)-5-(4-aminophenyl)-4-phenyl-5-[4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]pent-4-en-1-ol?
The InChIKey is SHXDLOJWBQQNMK-NVQSTNCTSA-N. The full InChI is InChI=1S/C31H36N2O/c1-23(2)33-20-18-25(19-21-33)24-10-12-27(13-11-24)31(28-14-16-29(32)17-15-28)30(9-6-22-34)26-7-4-3-5-8-26/h3-5,7-8,10-18,23,34H,6,9,19-22,32H2,1-2H3/b31-30+.
What are the key properties of (E)-5-(4-aminophenyl)-4-phenyl-5-[4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]pent-4-en-1-ol?
(E)-5-(4-aminophenyl)-4-phenyl-5-[4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]pent-4-en-1-ol has a molecular weight of 452.64 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(4-aminophenyl)-4-phenyl-5-[4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)phenyl]pent-4-en-1-ol is sourced from PubChem (CID 138657716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).