4-hydroxy-13-[2-[3-methyl-5-[2-[4-[2-(3-methyl-5-quinolin-2-ylphenyl)ethyl]phenyl]ethyl]phenyl]quinolin-4-yl]tridec-3-en-2-one

C55H58N2O2 — CID 140678915

IUPAC4-hydroxy-13-[2-[3-methyl-5-[2-[4-[2-(3-methyl-5-quinolin-2-ylphenyl)ethyl]phenyl]ethyl]phenyl]quinolin-4-yl]tridec-3-en-2-one
SMILESCC(=O)C=C(O)CCCCCCCCCc1cc(-c2cc(C)cc(CCc3ccc(CCc4cc(C)cc(-c5ccc6ccccc6n5)c4)cc3)c2)nc2ccccc12
InChIInChI=1S/C55H58N2O2/c1-39-31-44(36-48(33-39)53-30-29-46-15-11-13-19-52(46)56-53)27-25-42-21-23-43(24-22-42)26-28-45-32-40(2)34-49(37-45)55-38-47(51-18-12-14-20-54(51)57-55)16-9-7-5-4-6-8-10-17-50(59)35-41(3)58/h11-15,18-24,29-38,59H,4-10,16-17,25-28H2,1-3H3
InChIKeyYTGZPWMRVVGVJQ-UHFFFAOYSA-N
MW779.08 g/mol
LogP14.00
Rot. Bonds19

About 4-hydroxy-13-[2-[3-methyl-5-[2-[4-[2-(3-methyl-5-quinolin-2-ylphenyl)ethyl]phenyl]ethyl]phenyl]quinolin-4-yl]tridec-3-en-2-one

4-hydroxy-13-[2-[3-methyl-5-[2-[4-[2-(3-methyl-5-quinolin-2-ylphenyl)ethyl]phenyl]ethyl]phenyl]quinolin-4-yl]tridec-3-en-2-one (PubChem CID 140678915) has the molecular formula C55H58N2O2 and a molecular weight of 779.08 g/mol. Its IUPAC name is 4-hydroxy-13-[2-[3-methyl-5-[2-[4-[2-(3-methyl-5-quinolin-2-ylphenyl)ethyl]phenyl]ethyl]phenyl]quinolin-4-yl]tridec-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-13-[2-[3-methyl-5-[2-[4-[2-(3-methyl-5-quinolin-2-ylphenyl)ethyl]phenyl]ethyl]phenyl]quinolin-4-yl]tridec-3-en-2-one
PubChem CID140678915
Molecular FormulaC55H58N2O2
Molecular Weight779.08 g/mol
Exact Mass778.45
IUPAC Name4-hydroxy-13-[2-[3-methyl-5-[2-[4-[2-(3-methyl-5-quinolin-2-ylphenyl)ethyl]phenyl]ethyl]phenyl]quinolin-4-yl]tridec-3-en-2-one
SMILESCC(=O)C=C(O)CCCCCCCCCc1cc(-c2cc(C)cc(CCc3ccc(CCc4cc(C)cc(-c5ccc6ccccc6n5)c4)cc3)c2)nc2ccccc12
InChIInChI=1S/C55H58N2O2/c1-39-31-44(36-48(33-39)53-30-29-46-15-11-13-19-52(46)56-53)27-25-42-21-23-43(24-22-42)26-28-45-32-40(2)34-49(37-45)55-38-47(51-18-12-14-20-54(51)57-55)16-9-7-5-4-6-8-10-17-50(59)35-41(3)58/h11-15,18-24,29-38,59H,4-10,16-17,25-28H2,1-3H3
InChIKeyYTGZPWMRVVGVJQ-UHFFFAOYSA-N
XLogP14.00
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.08
LogP ≤ 514.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-hydroxy-13-[2-[3-methyl-5-[2-[4-[2-(3-methyl-5-quinolin-2-ylphenyl)ethyl]phenyl]ethyl]phenyl]quinolin-4-yl]tridec-3-en-2-one with MolForge

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Related Compounds

4-hydroxy-7-[2-[[1-[3-[2-[2-[2-(3-isoquinolin-1-yl-5-methylphenyl)ethoxy]ethoxy]ethyl]-5-methylphenyl]isoquinolin-5-yl]methoxy]ethoxy]hept-3-en-2-one
CID 140678891
4-(4-quinolin-2-ylphenyl)butan-2-one
CID 82540955
1-(4-quinolin-2-ylphenyl)propan-2-one
CID 82540961
2-[3-[3-(6-phenylhexyl)phenyl]phenyl]quinoline
CID 122600309
2-(4-hexylphenyl)quinoline;iridium(3+)
CID 161040240
4-hydroxypent-3-en-2-one;iridium;2-(2H-naphthalen-2-id-1-yl)quinoline
CID 169431906
2-(3-tert-butyl-5-methylphenyl)quinoline
CID 146511822
2-(4-propylphenyl)quinoline
CID 69251676
methyl 3-quinolin-2-ylnaphthalene-1-carboxylate
CID 141463959
7-[4-(quinolin-2-ylmethyl)phenyl]heptanoic acid
CID 15667428
carbanide;(Z)-4-hydroxypent-3-en-2-one;iridium;7-methyl-2-(3-methylphenyl)quinoline
CID 176631221
2-[3-(4-hexylphenyl)-5-methylphenyl]-7-methylquinoline
CID 140745278

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-13-[2-[3-methyl-5-[2-[4-[2-(3-methyl-5-quinolin-2-ylphenyl)ethyl]phenyl]ethyl]phenyl]quinolin-4-yl]tridec-3-en-2-one?
The IUPAC name of 4-hydroxy-13-[2-[3-methyl-5-[2-[4-[2-(3-methyl-5-quinolin-2-ylphenyl)ethyl]phenyl]ethyl]phenyl]quinolin-4-yl]tridec-3-en-2-one (CID 140678915) is 4-hydroxy-13-[2-[3-methyl-5-[2-[4-[2-(3-methyl-5-quinolin-2-ylphenyl)ethyl]phenyl]ethyl]phenyl]quinolin-4-yl]tridec-3-en-2-one.
What is the SMILES notation for 4-hydroxy-13-[2-[3-methyl-5-[2-[4-[2-(3-methyl-5-quinolin-2-ylphenyl)ethyl]phenyl]ethyl]phenyl]quinolin-4-yl]tridec-3-en-2-one?
The canonical SMILES for 4-hydroxy-13-[2-[3-methyl-5-[2-[4-[2-(3-methyl-5-quinolin-2-ylphenyl)ethyl]phenyl]ethyl]phenyl]quinolin-4-yl]tridec-3-en-2-one is CC(=O)C=C(O)CCCCCCCCCc1cc(-c2cc(C)cc(CCc3ccc(CCc4cc(C)cc(-c5ccc6ccccc6n5)c4)cc3)c2)nc2ccccc12.
What is the InChIKey of 4-hydroxy-13-[2-[3-methyl-5-[2-[4-[2-(3-methyl-5-quinolin-2-ylphenyl)ethyl]phenyl]ethyl]phenyl]quinolin-4-yl]tridec-3-en-2-one?
The InChIKey is YTGZPWMRVVGVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H58N2O2/c1-39-31-44(36-48(33-39)53-30-29-46-15-11-13-19-52(46)56-53)27-25-42-21-23-43(24-22-42)26-28-45-32-40(2)34-49(37-45)55-38-47(51-18-12-14-20-54(51)57-55)16-9-7-5-4-6-8-10-17-50(59)35-41(3)58/h11-15,18-24,29-38,59H,4-10,16-17,25-28H2,1-3H3.
What are the key properties of 4-hydroxy-13-[2-[3-methyl-5-[2-[4-[2-(3-methyl-5-quinolin-2-ylphenyl)ethyl]phenyl]ethyl]phenyl]quinolin-4-yl]tridec-3-en-2-one?
4-hydroxy-13-[2-[3-methyl-5-[2-[4-[2-(3-methyl-5-quinolin-2-ylphenyl)ethyl]phenyl]ethyl]phenyl]quinolin-4-yl]tridec-3-en-2-one has a molecular weight of 779.08 g/mol, XLogP of 14.00, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-13-[2-[3-methyl-5-[2-[4-[2-(3-methyl-5-quinolin-2-ylphenyl)ethyl]phenyl]ethyl]phenyl]quinolin-4-yl]tridec-3-en-2-one is sourced from PubChem (CID 140678915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).