5-[3-(2-cyclopropylethylimino)propyl]-1-[6-(3-methylbutyl)naphthalen-2-yl]-9-(4-phenylphenyl)nonane-1,6-dione

C44H53NO2 — CID 123737632

IUPAC5-[3-(2-cyclopropylethylimino)propyl]-1-[6-(3-methylbutyl)naphthalen-2-yl]-9-(4-phenylphenyl)nonane-1,6-dione
SMILESCC(C)CCc1ccc2cc(C(=O)CCCC(CC/C=N/CCC3CC3)C(=O)CCCc3ccc(-c4ccccc4)cc3)ccc2c1
InChIInChI=1S/C44H53NO2/c1-33(2)16-17-36-22-25-41-32-42(27-26-40(41)31-36)44(47)15-7-12-39(13-8-29-45-30-28-35-18-19-35)43(46)14-6-9-34-20-23-38(24-21-34)37-10-4-3-5-11-37/h3-5,10-11,20-27,29,31-33,35,39H,6-9,12-19,28,30H2,1-2H3/b45-29+
InChIKeyIMXFYUQYNZZBPV-RBFPZZGSSA-N
MW627.91 g/mol
LogP11.31
Rot. Bonds20

About 5-[3-(2-cyclopropylethylimino)propyl]-1-[6-(3-methylbutyl)naphthalen-2-yl]-9-(4-phenylphenyl)nonane-1,6-dione

5-[3-(2-cyclopropylethylimino)propyl]-1-[6-(3-methylbutyl)naphthalen-2-yl]-9-(4-phenylphenyl)nonane-1,6-dione (PubChem CID 123737632) has the molecular formula C44H53NO2 and a molecular weight of 627.91 g/mol. Its IUPAC name is 5-[3-(2-cyclopropylethylimino)propyl]-1-[6-(3-methylbutyl)naphthalen-2-yl]-9-(4-phenylphenyl)nonane-1,6-dione.

Molecular Properties

Compound Name5-[3-(2-cyclopropylethylimino)propyl]-1-[6-(3-methylbutyl)naphthalen-2-yl]-9-(4-phenylphenyl)nonane-1,6-dione
PubChem CID123737632
Molecular FormulaC44H53NO2
Molecular Weight627.91 g/mol
Exact Mass627.41
IUPAC Name5-[3-(2-cyclopropylethylimino)propyl]-1-[6-(3-methylbutyl)naphthalen-2-yl]-9-(4-phenylphenyl)nonane-1,6-dione
SMILESCC(C)CCc1ccc2cc(C(=O)CCCC(CC/C=N/CCC3CC3)C(=O)CCCc3ccc(-c4ccccc4)cc3)ccc2c1
InChIInChI=1S/C44H53NO2/c1-33(2)16-17-36-22-25-41-32-42(27-26-40(41)31-36)44(47)15-7-12-39(13-8-29-45-30-28-35-18-19-35)43(46)14-6-9-34-20-23-38(24-21-34)37-10-4-3-5-11-37/h3-5,10-11,20-27,29,31-33,35,39H,6-9,12-19,28,30H2,1-2H3/b45-29+
InChIKeyIMXFYUQYNZZBPV-RBFPZZGSSA-N
XLogP11.31
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.91
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

7-methyl-1-naphthalen-2-ylnonane-1,8-dione
CID 59908425
1-decyl-4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]benzene
CID 20539170
1-[5-(7,8-dihydroquinazolin-4-ylmethyl)cyclooctyl]-5-methyl-8-phenyloctan-4-one
CID 123876409
4-cyclopropyl-2-methyl-1-phenylbutan-1-one
CID 104845058
4-[2-[(4-phenylphenyl)methylideneamino]ethyl]benzoic acid
CID 54335260
2-[3-(4-methylcyclohexyl)propyl]naphthalene
CID 59545635
3-butylimino-1-naphthalen-2-ylpropan-1-one
CID 91523483
2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 56631136
2,10-dimethyldodecan-3-one;2,11-dimethyldodecan-3-one;2-methylhept-6-yn-3-one;4-methyl-1-naphthalen-2-ylpentan-3-one;2-methyl-7-phenylheptan-3-one;4-methyl-1-phenylpentan-3-one;3-methyl-1-(4-phenylphenyl)butan-2-one;2-methyltetradecan-3-one
CID 157116126
2-[4-(4-but-3-enylcyclohexyl)phenyl]-6-pentylnaphthalene
CID 139860728
4,4-difluoro-N,3-dihydroxy-3-methyl-2-[2-(6-phenylnaphthalen-2-yl)ethyl]butanamide
CID 162056804
1-(3-methylphenyl)-4-phenylbutan-1-one
CID 54171094

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-cyclopropylethylimino)propyl]-1-[6-(3-methylbutyl)naphthalen-2-yl]-9-(4-phenylphenyl)nonane-1,6-dione?
The IUPAC name of 5-[3-(2-cyclopropylethylimino)propyl]-1-[6-(3-methylbutyl)naphthalen-2-yl]-9-(4-phenylphenyl)nonane-1,6-dione (CID 123737632) is 5-[3-(2-cyclopropylethylimino)propyl]-1-[6-(3-methylbutyl)naphthalen-2-yl]-9-(4-phenylphenyl)nonane-1,6-dione.
What is the SMILES notation for 5-[3-(2-cyclopropylethylimino)propyl]-1-[6-(3-methylbutyl)naphthalen-2-yl]-9-(4-phenylphenyl)nonane-1,6-dione?
The canonical SMILES for 5-[3-(2-cyclopropylethylimino)propyl]-1-[6-(3-methylbutyl)naphthalen-2-yl]-9-(4-phenylphenyl)nonane-1,6-dione is CC(C)CCc1ccc2cc(C(=O)CCCC(CC/C=N/CCC3CC3)C(=O)CCCc3ccc(-c4ccccc4)cc3)ccc2c1.
What is the InChIKey of 5-[3-(2-cyclopropylethylimino)propyl]-1-[6-(3-methylbutyl)naphthalen-2-yl]-9-(4-phenylphenyl)nonane-1,6-dione?
The InChIKey is IMXFYUQYNZZBPV-RBFPZZGSSA-N. The full InChI is InChI=1S/C44H53NO2/c1-33(2)16-17-36-22-25-41-32-42(27-26-40(41)31-36)44(47)15-7-12-39(13-8-29-45-30-28-35-18-19-35)43(46)14-6-9-34-20-23-38(24-21-34)37-10-4-3-5-11-37/h3-5,10-11,20-27,29,31-33,35,39H,6-9,12-19,28,30H2,1-2H3/b45-29+.
What are the key properties of 5-[3-(2-cyclopropylethylimino)propyl]-1-[6-(3-methylbutyl)naphthalen-2-yl]-9-(4-phenylphenyl)nonane-1,6-dione?
5-[3-(2-cyclopropylethylimino)propyl]-1-[6-(3-methylbutyl)naphthalen-2-yl]-9-(4-phenylphenyl)nonane-1,6-dione has a molecular weight of 627.91 g/mol, XLogP of 11.31, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-cyclopropylethylimino)propyl]-1-[6-(3-methylbutyl)naphthalen-2-yl]-9-(4-phenylphenyl)nonane-1,6-dione is sourced from PubChem (CID 123737632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).