N-[4-chloro-3-[[4-[(4-ethoxy-3-ethynoxyphenyl)diazenyl]-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4-(2,4-dimethylphenoxy)butanamide;4-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-2-nitrophenoxy]-1-hydroxy-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide

C79H80Cl6N10O12S — CID 136614287

IUPACN-[4-chloro-3-[[4-[(4-ethoxy-3-ethynoxyphenyl)diazenyl]-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4-(2,4-dimethylphenoxy)butanamide;4-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-2-nitrophenoxy]-1-hydroxy-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide
SMILESC#COc1cc(/N=N/C2C(=O)N(c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)N/C2=N\c2cc(NC(=O)CCCOc3ccc(C)cc3C)ccc2Cl)ccc1OCC.CCCCCCCCCCCCCCOc1ccccc1NC(=O)c1cc(Oc2ccc(CSc3nnc(CC)o3)cc2[N+](=O)[O-])c2ccccc2c1O
InChIInChI=1S/C42H50N4O7S.C37H30Cl6N6O5/c1-3-5-6-7-8-9-10-11-12-13-14-19-26-51-36-23-18-17-22-34(36)43-41(48)33-28-38(31-20-15-16-21-32(31)40(33)47)52-37-25-24-30(27-35(37)46(49)50)29-54-42-45-44-39(4-2)53-42;1-5-52-26-14-11-22(18-27(26)53-6-2)46-47-34-36(48-49(37(34)51)35-32(42)30(40)29(39)31(41)33(35)43)45-24-17-21(10-12-23(24)38)44-28(50)8-7-15-54-25-13-9-19(3)16-20(25)4/h15-18,20-25,27-28,47H,3-14,19,26,29H2,1-2H3,(H,43,48);2,9-14,16-18,34H,5,7-8,15H2,1,3-4H3,(H,44,50)(H,45,48)/b;47-46+
InChIKeyQMZSEZFWTHBCHK-PQDFLQEWSA-N
MW1606.35 g/mol
LogP22.94
Rot. Bonds36

About N-[4-chloro-3-[[4-[(4-ethoxy-3-ethynoxyphenyl)diazenyl]-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4-(2,4-dimethylphenoxy)butanamide;4-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-2-nitrophenoxy]-1-hydroxy-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide

N-[4-chloro-3-[[4-[(4-ethoxy-3-ethynoxyphenyl)diazenyl]-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4-(2,4-dimethylphenoxy)butanamide;4-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-2-nitrophenoxy]-1-hydroxy-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide (PubChem CID 136614287) has the molecular formula C79H80Cl6N10O12S and a molecular weight of 1606.35 g/mol. Its IUPAC name is N-[4-chloro-3-[[4-[(4-ethoxy-3-ethynoxyphenyl)diazenyl]-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4-(2,4-dimethylphenoxy)butanamide;4-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-2-nitrophenoxy]-1-hydroxy-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[4-[(4-ethoxy-3-ethynoxyphenyl)diazenyl]-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4-(2,4-dimethylphenoxy)butanamide;4-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-2-nitrophenoxy]-1-hydroxy-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide
PubChem CID136614287
Molecular FormulaC79H80Cl6N10O12S
Molecular Weight1606.35 g/mol
Exact Mass1602.38
IUPAC NameN-[4-chloro-3-[[4-[(4-ethoxy-3-ethynoxyphenyl)diazenyl]-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4-(2,4-dimethylphenoxy)butanamide;4-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-2-nitrophenoxy]-1-hydroxy-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide
SMILESC#COc1cc(/N=N/C2C(=O)N(c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)N/C2=N\c2cc(NC(=O)CCCOc3ccc(C)cc3C)ccc2Cl)ccc1OCC.CCCCCCCCCCCCCCOc1ccccc1NC(=O)c1cc(Oc2ccc(CSc3nnc(CC)o3)cc2[N+](=O)[O-])c2ccccc2c1O
InChIInChI=1S/C42H50N4O7S.C37H30Cl6N6O5/c1-3-5-6-7-8-9-10-11-12-13-14-19-26-51-36-23-18-17-22-34(36)43-41(48)33-28-38(31-20-15-16-21-32(31)40(33)47)52-37-25-24-30(27-35(37)46(49)50)29-54-42-45-44-39(4-2)53-42;1-5-52-26-14-11-22(18-27(26)53-6-2)46-47-34-36(48-49(37(34)51)35-32(42)30(40)29(39)31(41)33(35)43)45-24-17-21(10-12-23(24)38)44-28(50)8-7-15-54-25-13-9-19(3)16-20(25)4/h15-18,20-25,27-28,47H,3-14,19,26,29H2,1-2H3,(H,43,48);2,9-14,16-18,34H,5,7-8,15H2,1,3-4H3,(H,44,50)(H,45,48)/b;47-46+
InChIKeyQMZSEZFWTHBCHK-PQDFLQEWSA-N
XLogP22.94
TPSA276.06 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001606.35
LogP ≤ 522.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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2-(2,4-dimethylphenoxy)-N-[3-[[4-[(4-ethoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]acetamide
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4-[2-[acetyl(methyl)amino]-4-methylphenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide
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4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide;1-hydroxy-4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-2-nitrophenoxy]-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide;1-hydroxy-N-(2-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate
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CID 130176588
methyl 3-[[1-hydroxy-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carbonyl]amino]propanoate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]tetrazol-1-yl]acetate;propyl 2-[5-[[4-[4-hydroxy-3-[C-[hydroxymethyl(methyl)-λ3-iodanyl]carbonimidoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate
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[4-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methyl 4-(acetyloxymethyl)-4-methyl-5-oxo-2-phenylpyrazolidine-1-carboxylate
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3-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid
CID 20625908

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[4-[(4-ethoxy-3-ethynoxyphenyl)diazenyl]-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4-(2,4-dimethylphenoxy)butanamide;4-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-2-nitrophenoxy]-1-hydroxy-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide?
The IUPAC name of N-[4-chloro-3-[[4-[(4-ethoxy-3-ethynoxyphenyl)diazenyl]-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4-(2,4-dimethylphenoxy)butanamide;4-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-2-nitrophenoxy]-1-hydroxy-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide (CID 136614287) is N-[4-chloro-3-[[4-[(4-ethoxy-3-ethynoxyphenyl)diazenyl]-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4-(2,4-dimethylphenoxy)butanamide;4-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-2-nitrophenoxy]-1-hydroxy-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide.
What is the SMILES notation for N-[4-chloro-3-[[4-[(4-ethoxy-3-ethynoxyphenyl)diazenyl]-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4-(2,4-dimethylphenoxy)butanamide;4-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-2-nitrophenoxy]-1-hydroxy-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide?
The canonical SMILES for N-[4-chloro-3-[[4-[(4-ethoxy-3-ethynoxyphenyl)diazenyl]-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4-(2,4-dimethylphenoxy)butanamide;4-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-2-nitrophenoxy]-1-hydroxy-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide is C#COc1cc(/N=N/C2C(=O)N(c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)N/C2=N\c2cc(NC(=O)CCCOc3ccc(C)cc3C)ccc2Cl)ccc1OCC.CCCCCCCCCCCCCCOc1ccccc1NC(=O)c1cc(Oc2ccc(CSc3nnc(CC)o3)cc2[N+](=O)[O-])c2ccccc2c1O.
What is the InChIKey of N-[4-chloro-3-[[4-[(4-ethoxy-3-ethynoxyphenyl)diazenyl]-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4-(2,4-dimethylphenoxy)butanamide;4-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-2-nitrophenoxy]-1-hydroxy-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide?
The InChIKey is QMZSEZFWTHBCHK-PQDFLQEWSA-N. The full InChI is InChI=1S/C42H50N4O7S.C37H30Cl6N6O5/c1-3-5-6-7-8-9-10-11-12-13-14-19-26-51-36-23-18-17-22-34(36)43-41(48)33-28-38(31-20-15-16-21-32(31)40(33)47)52-37-25-24-30(27-35(37)46(49)50)29-54-42-45-44-39(4-2)53-42;1-5-52-26-14-11-22(18-27(26)53-6-2)46-47-34-36(48-49(37(34)51)35-32(42)30(40)29(39)31(41)33(35)43)45-24-17-21(10-12-23(24)38)44-28(50)8-7-15-54-25-13-9-19(3)16-20(25)4/h15-18,20-25,27-28,47H,3-14,19,26,29H2,1-2H3,(H,43,48);2,9-14,16-18,34H,5,7-8,15H2,1,3-4H3,(H,44,50)(H,45,48)/b;47-46+.
What are the key properties of N-[4-chloro-3-[[4-[(4-ethoxy-3-ethynoxyphenyl)diazenyl]-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4-(2,4-dimethylphenoxy)butanamide;4-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-2-nitrophenoxy]-1-hydroxy-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide?
N-[4-chloro-3-[[4-[(4-ethoxy-3-ethynoxyphenyl)diazenyl]-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4-(2,4-dimethylphenoxy)butanamide;4-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-2-nitrophenoxy]-1-hydroxy-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide has a molecular weight of 1606.35 g/mol, XLogP of 22.94, 36 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[4-[(4-ethoxy-3-ethynoxyphenyl)diazenyl]-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4-(2,4-dimethylphenoxy)butanamide;4-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-2-nitrophenoxy]-1-hydroxy-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide is sourced from PubChem (CID 136614287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).