[7-oxo-8-[4-(3-phenylmethoxyphenyl)quinolin-3-yl]octyl] propan-2-yl phosphate

C33H37NO6P- — CID 149369994

IUPAC[7-oxo-8-[4-(3-phenylmethoxyphenyl)quinolin-3-yl]octyl] propan-2-yl phosphate
SMILESCC(C)OP(=O)([O-])OCCCCCCC(=O)Cc1cnc2ccccc2c1-c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C33H38NO6P/c1-25(2)40-41(36,37)39-20-11-4-3-8-16-29(35)21-28-23-34-32-19-10-9-18-31(32)33(28)27-15-12-17-30(22-27)38-24-26-13-6-5-7-14-26/h5-7,9-10,12-15,17-19,22-23,25H,3-4,8,11,16,20-21,24H2,1-2H3,(H,36,37)/p-1
InChIKeyYJPMYAZZRYSDJC-UHFFFAOYSA-M
MW574.63 g/mol
LogP7.45
Rot. Bonds16

About [7-oxo-8-[4-(3-phenylmethoxyphenyl)quinolin-3-yl]octyl] propan-2-yl phosphate

[7-oxo-8-[4-(3-phenylmethoxyphenyl)quinolin-3-yl]octyl] propan-2-yl phosphate (PubChem CID 149369994) has the molecular formula C33H37NO6P- and a molecular weight of 574.63 g/mol. Its IUPAC name is [7-oxo-8-[4-(3-phenylmethoxyphenyl)quinolin-3-yl]octyl] propan-2-yl phosphate.

Molecular Properties

Compound Name[7-oxo-8-[4-(3-phenylmethoxyphenyl)quinolin-3-yl]octyl] propan-2-yl phosphate
PubChem CID149369994
Molecular FormulaC33H37NO6P-
Molecular Weight574.63 g/mol
Exact Mass574.24
IUPAC Name[7-oxo-8-[4-(3-phenylmethoxyphenyl)quinolin-3-yl]octyl] propan-2-yl phosphate
SMILESCC(C)OP(=O)([O-])OCCCCCCC(=O)Cc1cnc2ccccc2c1-c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C33H38NO6P/c1-25(2)40-41(36,37)39-20-11-4-3-8-16-29(35)21-28-23-34-32-19-10-9-18-31(32)33(28)27-15-12-17-30(22-27)38-24-26-13-6-5-7-14-26/h5-7,9-10,12-15,17-19,22-23,25H,3-4,8,11,16,20-21,24H2,1-2H3,(H,36,37)/p-1
InChIKeyYJPMYAZZRYSDJC-UHFFFAOYSA-M
XLogP7.45
TPSA97.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.63
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[6-oxo-7-[4-(3-phenylmethoxyphenyl)quinolin-3-yl]heptyl] propan-2-yl phosphate
CID 158057478
6-[oxido(propan-2-yloxy)phosphinothioyl]oxy-1-(4-phenylisoquinolin-3-yl)hexan-2-one;1-(4-phenylquinolin-3-yl)-6-[propan-2-yloxy(sulfido)phosphoryl]oxyhexan-2-one
CID 158631979
1-(4-phenylquinolin-3-yl)nonan-2-one
CID 149426498
4-[[2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetyl]amino]butyl propan-2-yl phosphate;methane
CID 159690152
3-[[2-(2-methyl-4-phenylquinolin-3-yl)acetyl]amino]propyl propan-2-yl phosphate
CID 154030021
1-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]nonan-2-one;1-isoquinolin-3-ylnonan-2-one;1-(6-methoxy-4-phenylquinolin-3-yl)nonan-2-one;1-[4-(3-phenylmethoxyphenyl)quinolin-3-yl]nonan-2-one;1-(1-phenylnaphthalen-2-yl)heptan-2-one;1-(1-phenylnaphthalen-2-yl)octan-2-one;1-(4-phenylquinolin-3-yl)nonan-2-one;1-quinolin-3-ylheptan-2-one;1-quinolin-3-yloctan-2-one
CID 161117513
1-(6-methoxy-4-phenylquinolin-3-yl)octan-2-one
CID 147949604
2-[4-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]quinolin-3-yl]-N-hexylacetamide
CID 155200096
6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-1-(4-phenylisoquinolin-3-yl)hexan-2-one
CID 147040689
[4-(4-ethylphenyl)phenyl]methanol;1-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]heptan-2-one;1-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]octan-2-one;1-(2-methyl-4-phenylquinolin-3-yl)heptan-2-one;1-(4-phenylisoquinolin-3-yl)heptan-2-one;1-(4-phenylquinolin-3-yl)heptan-2-one;[3-[[3-(4-propylphenyl)phenoxy]methyl]phenyl]methanol
CID 162181710
methyl 6-[2-phenyl-3-(3-phenylmethoxyphenyl)benzimidazol-5-yl]oxyhexanoate
CID 67365250
4-[[2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetyl]amino]butyl methyl phosphate
CID 142561670

Frequently Asked Questions

What is the IUPAC name of [7-oxo-8-[4-(3-phenylmethoxyphenyl)quinolin-3-yl]octyl] propan-2-yl phosphate?
The IUPAC name of [7-oxo-8-[4-(3-phenylmethoxyphenyl)quinolin-3-yl]octyl] propan-2-yl phosphate (CID 149369994) is [7-oxo-8-[4-(3-phenylmethoxyphenyl)quinolin-3-yl]octyl] propan-2-yl phosphate.
What is the SMILES notation for [7-oxo-8-[4-(3-phenylmethoxyphenyl)quinolin-3-yl]octyl] propan-2-yl phosphate?
The canonical SMILES for [7-oxo-8-[4-(3-phenylmethoxyphenyl)quinolin-3-yl]octyl] propan-2-yl phosphate is CC(C)OP(=O)([O-])OCCCCCCC(=O)Cc1cnc2ccccc2c1-c1cccc(OCc2ccccc2)c1.
What is the InChIKey of [7-oxo-8-[4-(3-phenylmethoxyphenyl)quinolin-3-yl]octyl] propan-2-yl phosphate?
The InChIKey is YJPMYAZZRYSDJC-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H38NO6P/c1-25(2)40-41(36,37)39-20-11-4-3-8-16-29(35)21-28-23-34-32-19-10-9-18-31(32)33(28)27-15-12-17-30(22-27)38-24-26-13-6-5-7-14-26/h5-7,9-10,12-15,17-19,22-23,25H,3-4,8,11,16,20-21,24H2,1-2H3,(H,36,37)/p-1.
What are the key properties of [7-oxo-8-[4-(3-phenylmethoxyphenyl)quinolin-3-yl]octyl] propan-2-yl phosphate?
[7-oxo-8-[4-(3-phenylmethoxyphenyl)quinolin-3-yl]octyl] propan-2-yl phosphate has a molecular weight of 574.63 g/mol, XLogP of 7.45, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-oxo-8-[4-(3-phenylmethoxyphenyl)quinolin-3-yl]octyl] propan-2-yl phosphate is sourced from PubChem (CID 149369994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).