4-[[4-(2-chloroethoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide;4-[[4-(5-chloropentoxy)phenyl]diazenyl]benzoic acid

C46H43Cl2N7O8 — CID 163987520

IUPAC4-[[4-(2-chloroethoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide;4-[[4-(5-chloropentoxy)phenyl]diazenyl]benzoic acid
SMILESO=C(O)c1ccc(/N=N/c2ccc(OCCCCCCl)cc2)cc1.O=C1CCC(N2Cc3c(NC(=O)c4ccc(/N=N/c5ccc(OCCCl)cc5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C28H24ClN5O5.C18H19ClN2O3/c29-14-15-39-20-10-8-19(9-11-20)33-32-18-6-4-17(5-7-18)26(36)30-23-3-1-2-21-22(23)16-34(28(21)38)24-12-13-25(35)31-27(24)37;19-12-2-1-3-13-24-17-10-8-16(9-11-17)21-20-15-6-4-14(5-7-15)18(22)23/h1-11,24H,12-16H2,(H,30,36)(H,31,35,37);4-11H,1-3,12-13H2,(H,22,23)/b33-32+;21-20+
InChIKeyTXQVZJABTFQFCA-KSKRIXLQSA-N
MW892.80 g/mol
LogP10.32
Rot. Bonds17

About 4-[[4-(2-chloroethoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide;4-[[4-(5-chloropentoxy)phenyl]diazenyl]benzoic acid

4-[[4-(2-chloroethoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide;4-[[4-(5-chloropentoxy)phenyl]diazenyl]benzoic acid (PubChem CID 163987520) has the molecular formula C46H43Cl2N7O8 and a molecular weight of 892.80 g/mol. Its IUPAC name is 4-[[4-(2-chloroethoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide;4-[[4-(5-chloropentoxy)phenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-chloroethoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide;4-[[4-(5-chloropentoxy)phenyl]diazenyl]benzoic acid
PubChem CID163987520
Molecular FormulaC46H43Cl2N7O8
Molecular Weight892.80 g/mol
Exact Mass891.26
IUPAC Name4-[[4-(2-chloroethoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide;4-[[4-(5-chloropentoxy)phenyl]diazenyl]benzoic acid
SMILESO=C(O)c1ccc(/N=N/c2ccc(OCCCCCCl)cc2)cc1.O=C1CCC(N2Cc3c(NC(=O)c4ccc(/N=N/c5ccc(OCCCl)cc5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C28H24ClN5O5.C18H19ClN2O3/c29-14-15-39-20-10-8-19(9-11-20)33-32-18-6-4-17(5-7-18)26(36)30-23-3-1-2-21-22(23)16-34(28(21)38)24-12-13-25(35)31-27(24)37;19-12-2-1-3-13-24-17-10-8-16(9-11-17)21-20-15-6-4-14(5-7-15)18(22)23/h1-11,24H,12-16H2,(H,30,36)(H,31,35,37);4-11H,1-3,12-13H2,(H,22,23)/b33-32+;21-20+
InChIKeyTXQVZJABTFQFCA-KSKRIXLQSA-N
XLogP10.32
TPSA200.78 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.80
LogP ≤ 510.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(4-chlorobutoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide
CID 175369968
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-octylbenzamide
CID 73293447
icosyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 73294184
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-6-hydroxyhexanamide
CID 155292313
4-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-oxobutanamide
CID 152702716
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxyacetamide
CID 155292309
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoic acid
CID 171158489
tert-butyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441784
N'-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-methylbutanediamide
CID 150940535
N'-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-methylbutanediamide
CID 162700360
3-[7-(2-chloroethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 142407873
N-(6-aminohexyl)-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]acetamide
CID 167060398

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chloroethoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide;4-[[4-(5-chloropentoxy)phenyl]diazenyl]benzoic acid?
The IUPAC name of 4-[[4-(2-chloroethoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide;4-[[4-(5-chloropentoxy)phenyl]diazenyl]benzoic acid (CID 163987520) is 4-[[4-(2-chloroethoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide;4-[[4-(5-chloropentoxy)phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 4-[[4-(2-chloroethoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide;4-[[4-(5-chloropentoxy)phenyl]diazenyl]benzoic acid?
The canonical SMILES for 4-[[4-(2-chloroethoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide;4-[[4-(5-chloropentoxy)phenyl]diazenyl]benzoic acid is O=C(O)c1ccc(/N=N/c2ccc(OCCCCCCl)cc2)cc1.O=C1CCC(N2Cc3c(NC(=O)c4ccc(/N=N/c5ccc(OCCCl)cc5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 4-[[4-(2-chloroethoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide;4-[[4-(5-chloropentoxy)phenyl]diazenyl]benzoic acid?
The InChIKey is TXQVZJABTFQFCA-KSKRIXLQSA-N. The full InChI is InChI=1S/C28H24ClN5O5.C18H19ClN2O3/c29-14-15-39-20-10-8-19(9-11-20)33-32-18-6-4-17(5-7-18)26(36)30-23-3-1-2-21-22(23)16-34(28(21)38)24-12-13-25(35)31-27(24)37;19-12-2-1-3-13-24-17-10-8-16(9-11-17)21-20-15-6-4-14(5-7-15)18(22)23/h1-11,24H,12-16H2,(H,30,36)(H,31,35,37);4-11H,1-3,12-13H2,(H,22,23)/b33-32+;21-20+.
What are the key properties of 4-[[4-(2-chloroethoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide;4-[[4-(5-chloropentoxy)phenyl]diazenyl]benzoic acid?
4-[[4-(2-chloroethoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide;4-[[4-(5-chloropentoxy)phenyl]diazenyl]benzoic acid has a molecular weight of 892.80 g/mol, XLogP of 10.32, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chloroethoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide;4-[[4-(5-chloropentoxy)phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 163987520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).