3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid

C50H42Cl2N6O8 — CID 151675818

IUPAC3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid
SMILESCc1ccc(C(=O)O)c(C(C)C)c1/N=N/c1c(O)c(C(=O)Nc2cc(Cl)c(NC(=O)c3cc4ccccc4c(/N=N/c4c(C)ccc(C(=O)O)c4C(C)C)c3O)cc2Cl)cc2ccccc12
InChIInChI=1S/C50H42Cl2N6O8/c1-23(2)39-31(49(63)64)17-15-25(5)41(39)55-57-43-29-13-9-7-11-27(29)19-33(45(43)59)47(61)53-37-21-36(52)38(22-35(37)51)54-48(62)34-20-28-12-8-10-14-30(28)44(46(34)60)58-56-42-26(6)16-18-32(50(65)66)40(42)24(3)4/h7-24,59-60H,1-6H3,(H,53,61)(H,54,62)(H,63,64)(H,65,66)/b57-55+,58-56+
InChIKeyQZMLITQAPLRFSR-NCCSDIRBSA-N
MW925.83 g/mol
LogP14.31
Rot. Bonds12

About 3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid

3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid (PubChem CID 151675818) has the molecular formula C50H42Cl2N6O8 and a molecular weight of 925.83 g/mol. Its IUPAC name is 3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid
PubChem CID151675818
Molecular FormulaC50H42Cl2N6O8
Molecular Weight925.83 g/mol
Exact Mass924.24
IUPAC Name3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid
SMILESCc1ccc(C(=O)O)c(C(C)C)c1/N=N/c1c(O)c(C(=O)Nc2cc(Cl)c(NC(=O)c3cc4ccccc4c(/N=N/c4c(C)ccc(C(=O)O)c4C(C)C)c3O)cc2Cl)cc2ccccc12
InChIInChI=1S/C50H42Cl2N6O8/c1-23(2)39-31(49(63)64)17-15-25(5)41(39)55-57-43-29-13-9-7-11-27(29)19-33(45(43)59)47(61)53-37-21-36(52)38(22-35(37)51)54-48(62)34-20-28-12-8-10-14-30(28)44(46(34)60)58-56-42-26(6)16-18-32(50(65)66)40(42)24(3)4/h7-24,59-60H,1-6H3,(H,53,61)(H,54,62)(H,63,64)(H,65,66)/b57-55+,58-56+
InChIKeyQZMLITQAPLRFSR-NCCSDIRBSA-N
XLogP14.31
TPSA222.70 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.83
LogP ≤ 514.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid with MolForge

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Related Compounds

4-[(2-chloro-6-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 3018314
N-(2-chlorophenyl)-3-hydroxy-4-(methyldiazenyl)naphthalene-2-carboxamide
CID 135731643
N-(2,4-dimethylphenyl)-3-hydroxy-4-phenyldiazenylnaphthalene-2-carboxamide
CID 3798515
3-chloro-2-[[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid
CID 136854989
2-chloro-3-[[3-[(2-chloro-5-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
CID 136855270
2-chloro-3-[[3-[(3-chloro-2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
CID 136855330
4-[(2-chloro-3-methylphenyl)diazenyl]-N-[4-[[4-[(2-chloro-3-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-3-hydroxynaphthalene-2-carboxamide
CID 136854780
4-[[4-(3-aminopentan-3-yl)phenyl]diazenyl]-N-(5-chloro-2-methylphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 136620067
3-chloro-2-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid
CID 136854929
5-chloro-2-[[3-[(2-chloro-5-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
CID 136855284
2-chloro-4-[[3-[(2-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136855244
4-chloro-2-[[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136854997

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid?
The IUPAC name of 3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid (CID 151675818) is 3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid.
What is the SMILES notation for 3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid?
The canonical SMILES for 3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid is Cc1ccc(C(=O)O)c(C(C)C)c1/N=N/c1c(O)c(C(=O)Nc2cc(Cl)c(NC(=O)c3cc4ccccc4c(/N=N/c4c(C)ccc(C(=O)O)c4C(C)C)c3O)cc2Cl)cc2ccccc12.
What is the InChIKey of 3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid?
The InChIKey is QZMLITQAPLRFSR-NCCSDIRBSA-N. The full InChI is InChI=1S/C50H42Cl2N6O8/c1-23(2)39-31(49(63)64)17-15-25(5)41(39)55-57-43-29-13-9-7-11-27(29)19-33(45(43)59)47(61)53-37-21-36(52)38(22-35(37)51)54-48(62)34-20-28-12-8-10-14-30(28)44(46(34)60)58-56-42-26(6)16-18-32(50(65)66)40(42)24(3)4/h7-24,59-60H,1-6H3,(H,53,61)(H,54,62)(H,63,64)(H,65,66)/b57-55+,58-56+.
What are the key properties of 3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid?
3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid has a molecular weight of 925.83 g/mol, XLogP of 14.31, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid is sourced from PubChem (CID 151675818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).