4-[(3Z,5E,7E)-3-ethenyl-8-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]octa-3,5,7-trienyl]morpholine

C28H31N3O — CID 158546718

IUPAC4-[(3Z,5E,7E)-3-ethenyl-8-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]octa-3,5,7-trienyl]morpholine
SMILESC=C/C(=C\C=C\C=C\c1cc(/C=C/c2ccc3c(c2)CC=C3)n[nH]1)CCN1CCOCC1
InChIInChI=1S/C28H31N3O/c1-2-23(15-16-31-17-19-32-20-18-31)7-4-3-5-10-27-22-28(30-29-27)14-12-24-11-13-25-8-6-9-26(25)21-24/h2-8,10-14,21-22H,1,9,15-20H2,(H,29,30)/b4-3+,10-5+,14-12+,23-7+
InChIKeyHPEYIAFWZYMXQV-YXQONFKDSA-N
MW425.58 g/mol
LogP5.55
Rot. Bonds9

About 4-[(3Z,5E,7E)-3-ethenyl-8-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]octa-3,5,7-trienyl]morpholine

4-[(3Z,5E,7E)-3-ethenyl-8-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]octa-3,5,7-trienyl]morpholine (PubChem CID 158546718) has the molecular formula C28H31N3O and a molecular weight of 425.58 g/mol. Its IUPAC name is 4-[(3Z,5E,7E)-3-ethenyl-8-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]octa-3,5,7-trienyl]morpholine.

Molecular Properties

Compound Name4-[(3Z,5E,7E)-3-ethenyl-8-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]octa-3,5,7-trienyl]morpholine
PubChem CID158546718
Molecular FormulaC28H31N3O
Molecular Weight425.58 g/mol
Exact Mass425.25
IUPAC Name4-[(3Z,5E,7E)-3-ethenyl-8-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]octa-3,5,7-trienyl]morpholine
SMILESC=C/C(=C\C=C\C=C\c1cc(/C=C/c2ccc3c(c2)CC=C3)n[nH]1)CCN1CCOCC1
InChIInChI=1S/C28H31N3O/c1-2-23(15-16-31-17-19-32-20-18-31)7-4-3-5-10-27-22-28(30-29-27)14-12-24-11-13-25-8-6-9-26(25)21-24/h2-8,10-14,21-22H,1,9,15-20H2,(H,29,30)/b4-3+,10-5+,14-12+,23-7+
InChIKeyHPEYIAFWZYMXQV-YXQONFKDSA-N
XLogP5.55
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-[2-[3-[(E)-2-[4-(2-morpholin-4-ylethoxy)phenyl]ethenyl]-1H-pyrazol-5-yl]ethenyl]phenoxy]ethyl]morpholine
CID 154196366
4-[3-bromo-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]phenyl]morpholine
CID 89095546
N-[2-[2-(4-fluorophenyl)ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-morpholin-4-ylpropanamide
CID 91020246
(E)-1-(4-hydroxyphenyl)-5-morpholin-4-ylpent-1-en-3-one
CID 12842145
(2E,4Z)-4-[2-(1,4-oxazepan-4-yl)ethyl]hepta-2,4,6-trien-2-amine
CID 143407588
2-(morpholin-4-ylmethyl)-4-[(E)-2-pyridin-2-ylethenyl]phenol
CID 135475870
1-(4-hydroxyphenyl)-5-morpholin-4-ylpent-1-en-3-one;hydrochloride
CID 70534836
4-[2-(4-methylpiperazin-1-yl)ethyl]morpholine
CID 20719664
2-amino-8-(3-morpholin-4-ylpropyl)-3H-1-benzazepine-4-carboxylic acid
CID 66961936
(2E,4E)-5-(3,4-dichlorophenyl)-N-(3-morpholin-4-ylpropyl)penta-2,4-dienamide
CID 10270426
2-[2-[(E)-2-[3-(2-morpholin-4-ylethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;3,3,3-trifluoroprop-1-en-2-ol
CID 162107672
5-morpholin-4-yl-1-[3-[3-[(E)-2-pyridin-4-ylethenyl]anilino]phenyl]pentan-1-one
CID 158760772

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z,5E,7E)-3-ethenyl-8-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]octa-3,5,7-trienyl]morpholine?
The IUPAC name of 4-[(3Z,5E,7E)-3-ethenyl-8-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]octa-3,5,7-trienyl]morpholine (CID 158546718) is 4-[(3Z,5E,7E)-3-ethenyl-8-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]octa-3,5,7-trienyl]morpholine.
What is the SMILES notation for 4-[(3Z,5E,7E)-3-ethenyl-8-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]octa-3,5,7-trienyl]morpholine?
The canonical SMILES for 4-[(3Z,5E,7E)-3-ethenyl-8-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]octa-3,5,7-trienyl]morpholine is C=C/C(=C\C=C\C=C\c1cc(/C=C/c2ccc3c(c2)CC=C3)n[nH]1)CCN1CCOCC1.
What is the InChIKey of 4-[(3Z,5E,7E)-3-ethenyl-8-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]octa-3,5,7-trienyl]morpholine?
The InChIKey is HPEYIAFWZYMXQV-YXQONFKDSA-N. The full InChI is InChI=1S/C28H31N3O/c1-2-23(15-16-31-17-19-32-20-18-31)7-4-3-5-10-27-22-28(30-29-27)14-12-24-11-13-25-8-6-9-26(25)21-24/h2-8,10-14,21-22H,1,9,15-20H2,(H,29,30)/b4-3+,10-5+,14-12+,23-7+.
What are the key properties of 4-[(3Z,5E,7E)-3-ethenyl-8-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]octa-3,5,7-trienyl]morpholine?
4-[(3Z,5E,7E)-3-ethenyl-8-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]octa-3,5,7-trienyl]morpholine has a molecular weight of 425.58 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z,5E,7E)-3-ethenyl-8-[3-[(E)-2-(3H-inden-5-yl)ethenyl]-1H-pyrazol-5-yl]octa-3,5,7-trienyl]morpholine is sourced from PubChem (CID 158546718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).