(3E)-5-[3,5-bis[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-2-methyl-3-[(E)-2-pyridin-3-ylprop-1-enyl]hexa-3,5-dien-1-ol

C49H49N3O3 — CID 118983471

IUPAC(3E)-5-[3,5-bis[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-2-methyl-3-[(E)-2-pyridin-3-ylprop-1-enyl]hexa-3,5-dien-1-ol
SMILESC=C(/C=C(\C=C(/C)c1cccnc1)C(C)CO)c1cc(-c2cc(-c3cccnc3)cc(C(C)CO)c2)cc(-c2cc(-c3cccnc3)cc(C(C)CO)c2)c1
InChIInChI=1S/C49H49N3O3/c1-32(37-9-6-12-50-26-37)15-40(34(3)29-53)16-33(2)41-17-46(48-21-42(35(4)30-54)19-44(23-48)38-10-7-13-51-27-38)25-47(18-41)49-22-43(36(5)31-55)20-45(24-49)39-11-8-14-52-28-39/h6-28,34-36,53-55H,2,29-31H2,1,3-5H3/b32-15+,40-16+
InChIKeyLFLLIGHSGAQXKO-YCHDRQIGSA-N
MW727.95 g/mol
LogP10.40
Rot. Bonds14

About (3E)-5-[3,5-bis[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-2-methyl-3-[(E)-2-pyridin-3-ylprop-1-enyl]hexa-3,5-dien-1-ol

(3E)-5-[3,5-bis[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-2-methyl-3-[(E)-2-pyridin-3-ylprop-1-enyl]hexa-3,5-dien-1-ol (PubChem CID 118983471) has the molecular formula C49H49N3O3 and a molecular weight of 727.95 g/mol. Its IUPAC name is (3E)-5-[3,5-bis[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-2-methyl-3-[(E)-2-pyridin-3-ylprop-1-enyl]hexa-3,5-dien-1-ol.

Molecular Properties

Compound Name(3E)-5-[3,5-bis[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-2-methyl-3-[(E)-2-pyridin-3-ylprop-1-enyl]hexa-3,5-dien-1-ol
PubChem CID118983471
Molecular FormulaC49H49N3O3
Molecular Weight727.95 g/mol
Exact Mass727.38
IUPAC Name(3E)-5-[3,5-bis[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-2-methyl-3-[(E)-2-pyridin-3-ylprop-1-enyl]hexa-3,5-dien-1-ol
SMILESC=C(/C=C(\C=C(/C)c1cccnc1)C(C)CO)c1cc(-c2cc(-c3cccnc3)cc(C(C)CO)c2)cc(-c2cc(-c3cccnc3)cc(C(C)CO)c2)c1
InChIInChI=1S/C49H49N3O3/c1-32(37-9-6-12-50-26-37)15-40(34(3)29-53)16-33(2)41-17-46(48-21-42(35(4)30-54)19-44(23-48)38-10-7-13-51-27-38)25-47(18-41)49-22-43(36(5)31-55)20-45(24-49)39-11-8-14-52-28-39/h6-28,34-36,53-55H,2,29-31H2,1,3-5H3/b32-15+,40-16+
InChIKeyLFLLIGHSGAQXKO-YCHDRQIGSA-N
XLogP10.40
TPSA99.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.95
LogP ≤ 510.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E)-5-[3,5-bis[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-2-methyl-3-[(E)-2-pyridin-3-ylprop-1-enyl]hexa-3,5-dien-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[3-[3-[hydroxymethyl(methyl)-λ3-iodanyl]-5-pyridin-3-ylphenyl]-5-[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]propan-1-ol
CID 163428961
bis(2-methylpropane);3-pyridin-3-ylpyridine
CID 158581875
3-(3-buta-1,3-dien-2-ylphenyl)pyridine;ethane
CID 143898131
3-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-pyridin-3-ylphenyl]pyridine;bis(prop-1-ene)
CID 144787326
3-[(E)-5-methylhex-2-en-2-yl]pyridine
CID 18346839
3-[(Z)-but-2-en-2-yl]pyridine
CID 101055092
1-(5-pyridin-3-yl-3-pyridinyl)ethanone
CID 20802831
3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;propane
CID 144612655
2-amino-2-(3-pyridin-3-ylphenyl)ethanol
CID 22144982
(2S)-2-amino-2-(3-pyridin-3-ylphenyl)ethanol
CID 66514489
(2Z)-4-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]penta-2,4-dien-1-imine
CID 135199736
2-(3-phenyl-5-propan-2-ylphenyl)pyridine;3-(3-phenyl-5-propan-2-ylphenyl)pyridine;2-(3-propan-2-yl-5-pyridin-2-ylphenyl)pyridine;2-(3-propan-2-yl-5-pyridin-3-ylphenyl)pyridine;2-(3-propan-2-yl-5-pyridin-4-ylphenyl)pyridine;3-(3-propan-2-yl-5-pyridin-3-ylphenyl)pyridine;3-(3-propan-2-yl-5-pyridin-4-ylphenyl)pyridine
CID 158633423

Frequently Asked Questions

What is the IUPAC name of (3E)-5-[3,5-bis[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-2-methyl-3-[(E)-2-pyridin-3-ylprop-1-enyl]hexa-3,5-dien-1-ol?
The IUPAC name of (3E)-5-[3,5-bis[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-2-methyl-3-[(E)-2-pyridin-3-ylprop-1-enyl]hexa-3,5-dien-1-ol (CID 118983471) is (3E)-5-[3,5-bis[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-2-methyl-3-[(E)-2-pyridin-3-ylprop-1-enyl]hexa-3,5-dien-1-ol.
What is the SMILES notation for (3E)-5-[3,5-bis[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-2-methyl-3-[(E)-2-pyridin-3-ylprop-1-enyl]hexa-3,5-dien-1-ol?
The canonical SMILES for (3E)-5-[3,5-bis[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-2-methyl-3-[(E)-2-pyridin-3-ylprop-1-enyl]hexa-3,5-dien-1-ol is C=C(/C=C(\C=C(/C)c1cccnc1)C(C)CO)c1cc(-c2cc(-c3cccnc3)cc(C(C)CO)c2)cc(-c2cc(-c3cccnc3)cc(C(C)CO)c2)c1.
What is the InChIKey of (3E)-5-[3,5-bis[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-2-methyl-3-[(E)-2-pyridin-3-ylprop-1-enyl]hexa-3,5-dien-1-ol?
The InChIKey is LFLLIGHSGAQXKO-YCHDRQIGSA-N. The full InChI is InChI=1S/C49H49N3O3/c1-32(37-9-6-12-50-26-37)15-40(34(3)29-53)16-33(2)41-17-46(48-21-42(35(4)30-54)19-44(23-48)38-10-7-13-51-27-38)25-47(18-41)49-22-43(36(5)31-55)20-45(24-49)39-11-8-14-52-28-39/h6-28,34-36,53-55H,2,29-31H2,1,3-5H3/b32-15+,40-16+.
What are the key properties of (3E)-5-[3,5-bis[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-2-methyl-3-[(E)-2-pyridin-3-ylprop-1-enyl]hexa-3,5-dien-1-ol?
(3E)-5-[3,5-bis[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-2-methyl-3-[(E)-2-pyridin-3-ylprop-1-enyl]hexa-3,5-dien-1-ol has a molecular weight of 727.95 g/mol, XLogP of 10.40, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-[3,5-bis[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-2-methyl-3-[(E)-2-pyridin-3-ylprop-1-enyl]hexa-3,5-dien-1-ol is sourced from PubChem (CID 118983471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).