1,4-bis(4-chlorophenyl)-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one;4-[(4-carbamoylphenyl)diazenyl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;2-[(4-chloro-2-nitrophenyl)diazenyl]-3-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)but-2-enamide

C61H45Cl3N12O11 — CID 157053761

IUPAC1,4-bis(4-chlorophenyl)-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one;4-[(4-carbamoylphenyl)diazenyl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;2-[(4-chloro-2-nitrophenyl)diazenyl]-3-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)but-2-enamide
SMILESCC(O)=C(/N=N/c1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.CCOc1ccccc1NC(=O)c1cc2ccccc2c(/N=N/c2ccc(C(N)=O)cc2)c1O.O=C1N=C(c2ccc(Cl)cc2)c2c(O)[nH]c(-c3ccc(Cl)cc3)c21
InChIInChI=1S/C26H22N4O4.C18H10Cl2N2O2.C17H13ClN6O5/c1-2-34-22-10-6-5-9-21(22)28-26(33)20-15-17-7-3-4-8-19(17)23(24(20)31)30-29-18-13-11-16(12-14-18)25(27)32;19-11-5-1-9(2-6-11)15-13-14(18(24)21-15)16(22-17(13)23)10-3-7-12(20)8-4-10;1-8(25)15(23-22-12-4-2-9(18)6-14(12)24(28)29)16(26)19-10-3-5-11-13(7-10)21-17(27)20-11/h3-15,31H,2H2,1H3,(H2,27,32)(H,28,33);1-8,21,24H;2-7,25H,1H3,(H,19,26)(H2,20,21,27)/b30-29+;;15-8?,23-22+
InChIKeyDRKGNVAWEOWDGO-CTJGIFBLSA-N
MW1228.46 g/mol
LogP14.33
Rot. Bonds14

About 1,4-bis(4-chlorophenyl)-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one;4-[(4-carbamoylphenyl)diazenyl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;2-[(4-chloro-2-nitrophenyl)diazenyl]-3-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)but-2-enamide

1,4-bis(4-chlorophenyl)-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one;4-[(4-carbamoylphenyl)diazenyl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;2-[(4-chloro-2-nitrophenyl)diazenyl]-3-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)but-2-enamide (PubChem CID 157053761) has the molecular formula C61H45Cl3N12O11 and a molecular weight of 1228.46 g/mol. Its IUPAC name is 1,4-bis(4-chlorophenyl)-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one;4-[(4-carbamoylphenyl)diazenyl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;2-[(4-chloro-2-nitrophenyl)diazenyl]-3-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)but-2-enamide.

Molecular Properties

Compound Name1,4-bis(4-chlorophenyl)-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one;4-[(4-carbamoylphenyl)diazenyl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;2-[(4-chloro-2-nitrophenyl)diazenyl]-3-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)but-2-enamide
PubChem CID157053761
Molecular FormulaC61H45Cl3N12O11
Molecular Weight1228.46 g/mol
Exact Mass1226.24
IUPAC Name1,4-bis(4-chlorophenyl)-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one;4-[(4-carbamoylphenyl)diazenyl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;2-[(4-chloro-2-nitrophenyl)diazenyl]-3-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)but-2-enamide
SMILESCC(O)=C(/N=N/c1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.CCOc1ccccc1NC(=O)c1cc2ccccc2c(/N=N/c2ccc(C(N)=O)cc2)c1O.O=C1N=C(c2ccc(Cl)cc2)c2c(O)[nH]c(-c3ccc(Cl)cc3)c21
InChIInChI=1S/C26H22N4O4.C18H10Cl2N2O2.C17H13ClN6O5/c1-2-34-22-10-6-5-9-21(22)28-26(33)20-15-17-7-3-4-8-19(17)23(24(20)31)30-29-18-13-11-16(12-14-18)25(27)32;19-11-5-1-9(2-6-11)15-13-14(18(24)21-15)16(22-17(13)23)10-3-7-12(20)8-4-10;1-8(25)15(23-22-12-4-2-9(18)6-14(12)24(28)29)16(26)19-10-3-5-11-13(7-10)21-17(27)20-11/h3-15,31H,2H2,1H3,(H2,27,32)(H,28,33);1-8,21,24H;2-7,25H,1H3,(H,19,26)(H2,20,21,27)/b30-29+;;15-8?,23-22+
InChIKeyDRKGNVAWEOWDGO-CTJGIFBLSA-N
XLogP14.33
TPSA357.66 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001228.46
LogP ≤ 514.33
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

4-[(4-carbamoylphenyl)diazenyl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 17740
3-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-4-phenyldiazenylnaphthalene-2-carboxamide;methane
CID 162195447
5-chloro-2-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-ethylbenzenesulfonic acid
CID 136708385
3-hydroxy-N-(2-methylphenyl)-4-[[9-oxo-7-[[3-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]oxybut-1-en-2-yl]diazenyl]fluoren-2-yl]diazenyl]naphthalene-2-carboxamide
CID 136628099
3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136708189
3-hydroxy-4-[(4-methoxy-2-nitrophenyl)diazenyl]-N-naphthalen-1-ylnaphthalene-2-carboxamide
CID 136714418
2-chloro-6-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid
CID 136708169
2-chloro-6-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid
CID 136708355
N-(4-ethoxyphenyl)-3-hydroxy-4-phenyldiazenylnaphthalene-2-carboxamide
CID 155007361
(2R)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
CID 76962189
4-chloro-5-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136708215
4-[(5-carbamoyl-2-methoxyphenyl)diazenyl]-N-(5-chloro-2-methylphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 3022731

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-chlorophenyl)-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one;4-[(4-carbamoylphenyl)diazenyl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;2-[(4-chloro-2-nitrophenyl)diazenyl]-3-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)but-2-enamide?
The IUPAC name of 1,4-bis(4-chlorophenyl)-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one;4-[(4-carbamoylphenyl)diazenyl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;2-[(4-chloro-2-nitrophenyl)diazenyl]-3-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)but-2-enamide (CID 157053761) is 1,4-bis(4-chlorophenyl)-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one;4-[(4-carbamoylphenyl)diazenyl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;2-[(4-chloro-2-nitrophenyl)diazenyl]-3-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)but-2-enamide.
What is the SMILES notation for 1,4-bis(4-chlorophenyl)-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one;4-[(4-carbamoylphenyl)diazenyl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;2-[(4-chloro-2-nitrophenyl)diazenyl]-3-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)but-2-enamide?
The canonical SMILES for 1,4-bis(4-chlorophenyl)-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one;4-[(4-carbamoylphenyl)diazenyl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;2-[(4-chloro-2-nitrophenyl)diazenyl]-3-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)but-2-enamide is CC(O)=C(/N=N/c1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.CCOc1ccccc1NC(=O)c1cc2ccccc2c(/N=N/c2ccc(C(N)=O)cc2)c1O.O=C1N=C(c2ccc(Cl)cc2)c2c(O)[nH]c(-c3ccc(Cl)cc3)c21.
What is the InChIKey of 1,4-bis(4-chlorophenyl)-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one;4-[(4-carbamoylphenyl)diazenyl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;2-[(4-chloro-2-nitrophenyl)diazenyl]-3-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)but-2-enamide?
The InChIKey is DRKGNVAWEOWDGO-CTJGIFBLSA-N. The full InChI is InChI=1S/C26H22N4O4.C18H10Cl2N2O2.C17H13ClN6O5/c1-2-34-22-10-6-5-9-21(22)28-26(33)20-15-17-7-3-4-8-19(17)23(24(20)31)30-29-18-13-11-16(12-14-18)25(27)32;19-11-5-1-9(2-6-11)15-13-14(18(24)21-15)16(22-17(13)23)10-3-7-12(20)8-4-10;1-8(25)15(23-22-12-4-2-9(18)6-14(12)24(28)29)16(26)19-10-3-5-11-13(7-10)21-17(27)20-11/h3-15,31H,2H2,1H3,(H2,27,32)(H,28,33);1-8,21,24H;2-7,25H,1H3,(H,19,26)(H2,20,21,27)/b30-29+;;15-8?,23-22+.
What are the key properties of 1,4-bis(4-chlorophenyl)-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one;4-[(4-carbamoylphenyl)diazenyl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;2-[(4-chloro-2-nitrophenyl)diazenyl]-3-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)but-2-enamide?
1,4-bis(4-chlorophenyl)-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one;4-[(4-carbamoylphenyl)diazenyl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;2-[(4-chloro-2-nitrophenyl)diazenyl]-3-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)but-2-enamide has a molecular weight of 1228.46 g/mol, XLogP of 14.33, 14 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-chlorophenyl)-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one;4-[(4-carbamoylphenyl)diazenyl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;2-[(4-chloro-2-nitrophenyl)diazenyl]-3-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)but-2-enamide is sourced from PubChem (CID 157053761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).