4-[2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethoxy]-4-oxobutanoic acid

C35H32N6O4 — CID 171843342

IUPAC4-[2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethoxy]-4-oxobutanoic acid
SMILESCC1(C)Nc2cccc3c(/N=N/c4ccc(/N=N/c5ccc(CCOC(=O)CCC(=O)O)cc5)c5ccccc45)ccc(c23)N1
InChIInChI=1S/C35H32N6O4/c1-35(2)36-30-9-5-8-26-29(16-17-31(37-35)34(26)30)41-40-28-15-14-27(24-6-3-4-7-25(24)28)39-38-23-12-10-22(11-13-23)20-21-45-33(44)19-18-32(42)43/h3-17,36-37H,18-21H2,1-2H3,(H,42,43)/b39-38+,41-40+
InChIKeyFVCUDKJSDAVWRM-VJETXLNASA-N
MW600.68 g/mol
LogP9.35
Rot. Bonds10

About 4-[2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethoxy]-4-oxobutanoic acid

4-[2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethoxy]-4-oxobutanoic acid (PubChem CID 171843342) has the molecular formula C35H32N6O4 and a molecular weight of 600.68 g/mol. Its IUPAC name is 4-[2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethoxy]-4-oxobutanoic acid
PubChem CID171843342
Molecular FormulaC35H32N6O4
Molecular Weight600.68 g/mol
Exact Mass600.25
IUPAC Name4-[2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethoxy]-4-oxobutanoic acid
SMILESCC1(C)Nc2cccc3c(/N=N/c4ccc(/N=N/c5ccc(CCOC(=O)CCC(=O)O)cc5)c5ccccc45)ccc(c23)N1
InChIInChI=1S/C35H32N6O4/c1-35(2)36-30-9-5-8-26-29(16-17-31(37-35)34(26)30)41-40-28-15-14-27(24-6-3-4-7-25(24)28)39-38-23-12-10-22(11-13-23)20-21-45-33(44)19-18-32(42)43/h3-17,36-37H,18-21H2,1-2H3,(H,42,43)/b39-38+,41-40+
InChIKeyFVCUDKJSDAVWRM-VJETXLNASA-N
XLogP9.35
TPSA137.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.68
LogP ≤ 59.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethyl 6-(methylamino)hexanoate
CID 171843319
2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethyl 6-(propan-2-ylamino)hexanoate
CID 177106179
[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methanol
CID 139328130
2-[2-methyl-6-[[4-[[4-(2-nitroethyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-1,3-dihydroperimidin-2-yl]ethanol
CID 163602814
4-O-[[2-methyl-4-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 155216371
(3aS)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;3-[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]propyl pentanoate
CID 145428606
3-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenol;2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethanol;[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methanol;3-[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]propan-1-ol;4-[6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-2,3-dihydro-1H-perimidin-2-yl]phenol
CID 158789332
10-[4-[[2-methyl-2-[[4-(2,2,3,3-tetramethylbutoxy)phenoxy]methyl]-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate
CID 59513150
2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate
CID 162059275
4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate
CID 91703286
4-[[4-[(4-phenylphenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-amine
CID 88875063
(2-ethyl-2-methyl-1,3-dihydrobenzo[de]quinolin-6-yl)-(4-nitrophenyl)diazene
CID 57323345

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethoxy]-4-oxobutanoic acid (CID 171843342) is 4-[2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethoxy]-4-oxobutanoic acid is CC1(C)Nc2cccc3c(/N=N/c4ccc(/N=N/c5ccc(CCOC(=O)CCC(=O)O)cc5)c5ccccc45)ccc(c23)N1.
What is the InChIKey of 4-[2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethoxy]-4-oxobutanoic acid?
The InChIKey is FVCUDKJSDAVWRM-VJETXLNASA-N. The full InChI is InChI=1S/C35H32N6O4/c1-35(2)36-30-9-5-8-26-29(16-17-31(37-35)34(26)30)41-40-28-15-14-27(24-6-3-4-7-25(24)28)39-38-23-12-10-22(11-13-23)20-21-45-33(44)19-18-32(42)43/h3-17,36-37H,18-21H2,1-2H3,(H,42,43)/b39-38+,41-40+.
What are the key properties of 4-[2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethoxy]-4-oxobutanoic acid?
4-[2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethoxy]-4-oxobutanoic acid has a molecular weight of 600.68 g/mol, XLogP of 9.35, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[4-[(2,2-dimethyl-1,3-dihydroperimidin-6-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 171843342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).