1-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]phenyl]-5-phenylpentan-1-one

C29H29NO3 — CID 58065102

IUPAC1-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]phenyl]-5-phenylpentan-1-one
SMILESCOc1cc2nccc(Cc3ccc(C(=O)CCCCc4ccccc4)cc3)c2cc1OC
InChIInChI=1S/C29H29NO3/c1-32-28-19-25-24(16-17-30-26(25)20-29(28)33-2)18-22-12-14-23(15-13-22)27(31)11-7-6-10-21-8-4-3-5-9-21/h3-5,8-9,12-17,19-20H,6-7,10-11,18H2,1-2H3
InChIKeySJQXEYVKTWHNFY-UHFFFAOYSA-N
MW439.56 g/mol
LogP6.44
Rot. Bonds10

About 1-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]phenyl]-5-phenylpentan-1-one

1-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]phenyl]-5-phenylpentan-1-one (PubChem CID 58065102) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]phenyl]-5-phenylpentan-1-one.

Molecular Properties

Compound Name1-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]phenyl]-5-phenylpentan-1-one
PubChem CID58065102
Molecular FormulaC29H29NO3
Molecular Weight439.56 g/mol
Exact Mass439.21
IUPAC Name1-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]phenyl]-5-phenylpentan-1-one
SMILESCOc1cc2nccc(Cc3ccc(C(=O)CCCCc4ccccc4)cc3)c2cc1OC
InChIInChI=1S/C29H29NO3/c1-32-28-19-25-24(16-17-30-26(25)20-29(28)33-2)18-22-12-14-23(15-13-22)27(31)11-7-6-10-21-8-4-3-5-9-21/h3-5,8-9,12-17,19-20H,6-7,10-11,18H2,1-2H3
InChIKeySJQXEYVKTWHNFY-UHFFFAOYSA-N
XLogP6.44
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6,7-dimethoxyquinolin-4-yl)acetic acid
CID 11436553
7-[4-(quinolin-4-ylmethyl)phenyl]heptanoic acid
CID 15667429
N-[6-[(6,7-dimethoxyquinolin-4-yl)methyl]naphthalen-2-yl]benzamide
CID 59813544
1-(4-methoxy-3-phenylphenyl)-5-phenylpentan-1-one
CID 24989559
4-benzyl-1-[4-[(7-methoxy-6-propylquinolin-4-yl)methyl]phenyl]-1,3-diazinan-2-one
CID 130443771
1,7-bis(4-phenoxyphenyl)heptan-1-one
CID 130400108
N-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-3-phenylpropanamide
CID 90768602
2-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]anilino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 70653401
6-(3-methoxyphenyl)-1-(4-methoxyphenyl)hexan-1-one
CID 164679633
N-[3-(6,7-dimethoxyquinolin-4-yl)oxypropyl]-4-(4-fluorophenyl)butanamide
CID 142136956
2-[3-(6,7-dimethoxyquinolin-4-yl)propyl-(2-hydroxyethyl)amino]ethanol
CID 21424705
[2-(4-butylphenyl)-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55471770

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]phenyl]-5-phenylpentan-1-one?
The IUPAC name of 1-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]phenyl]-5-phenylpentan-1-one (CID 58065102) is 1-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]phenyl]-5-phenylpentan-1-one.
What is the SMILES notation for 1-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]phenyl]-5-phenylpentan-1-one?
The canonical SMILES for 1-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]phenyl]-5-phenylpentan-1-one is COc1cc2nccc(Cc3ccc(C(=O)CCCCc4ccccc4)cc3)c2cc1OC.
What is the InChIKey of 1-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]phenyl]-5-phenylpentan-1-one?
The InChIKey is SJQXEYVKTWHNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3/c1-32-28-19-25-24(16-17-30-26(25)20-29(28)33-2)18-22-12-14-23(15-13-22)27(31)11-7-6-10-21-8-4-3-5-9-21/h3-5,8-9,12-17,19-20H,6-7,10-11,18H2,1-2H3.
What are the key properties of 1-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]phenyl]-5-phenylpentan-1-one?
1-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]phenyl]-5-phenylpentan-1-one has a molecular weight of 439.56 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]phenyl]-5-phenylpentan-1-one is sourced from PubChem (CID 58065102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).