2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[2-(2,2-dimethylpropanoylamino)phenyl]sulfanyl-3-oxo-2-(2,3,4,5,6-pentachlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide

C50H59Cl6N5O5S — CID 90933515

IUPAC2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[2-(2,2-dimethylpropanoylamino)phenyl]sulfanyl-3-oxo-2-(2,3,4,5,6-pentachlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide
SMILESCCCCCCCCCCCCC(Oc1ccc(O)c(C(C)(C)C)c1)C(=O)Nc1ccc(Cl)c(Nc2[nH]n(-c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)c(=O)c2Sc2ccccc2NC(=O)C(C)(C)C)c1
InChIInChI=1S/C50H59Cl6N5O5S/c1-8-9-10-11-12-13-14-15-16-17-21-36(66-30-24-26-35(62)31(28-30)49(2,3)4)46(63)57-29-23-25-32(51)34(27-29)58-45-44(67-37-22-19-18-20-33(37)59-48(65)50(5,6)7)47(64)61(60-45)43-41(55)39(53)38(52)40(54)42(43)56/h18-20,22-28,36,58,60,62H,8-17,21H2,1-7H3,(H,57,63)(H,59,65)
InChIKeyRXYBVSLQQRAADG-UHFFFAOYSA-N
MW1054.84 g/mol
LogP16.67
Rot. Bonds21

About 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[2-(2,2-dimethylpropanoylamino)phenyl]sulfanyl-3-oxo-2-(2,3,4,5,6-pentachlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide

2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[2-(2,2-dimethylpropanoylamino)phenyl]sulfanyl-3-oxo-2-(2,3,4,5,6-pentachlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide (PubChem CID 90933515) has the molecular formula C50H59Cl6N5O5S and a molecular weight of 1054.84 g/mol. Its IUPAC name is 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[2-(2,2-dimethylpropanoylamino)phenyl]sulfanyl-3-oxo-2-(2,3,4,5,6-pentachlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide.

Molecular Properties

Compound Name2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[2-(2,2-dimethylpropanoylamino)phenyl]sulfanyl-3-oxo-2-(2,3,4,5,6-pentachlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide
PubChem CID90933515
Molecular FormulaC50H59Cl6N5O5S
Molecular Weight1054.84 g/mol
Exact Mass1051.24
IUPAC Name2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[2-(2,2-dimethylpropanoylamino)phenyl]sulfanyl-3-oxo-2-(2,3,4,5,6-pentachlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide
SMILESCCCCCCCCCCCCC(Oc1ccc(O)c(C(C)(C)C)c1)C(=O)Nc1ccc(Cl)c(Nc2[nH]n(-c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)c(=O)c2Sc2ccccc2NC(=O)C(C)(C)C)c1
InChIInChI=1S/C50H59Cl6N5O5S/c1-8-9-10-11-12-13-14-15-16-17-21-36(66-30-24-26-35(62)31(28-30)49(2,3)4)46(63)57-29-23-25-32(51)34(27-29)58-45-44(67-37-22-19-18-20-33(37)59-48(65)50(5,6)7)47(64)61(60-45)43-41(55)39(53)38(52)40(54)42(43)56/h18-20,22-28,36,58,60,62H,8-17,21H2,1-7H3,(H,57,63)(H,59,65)
InChIKeyRXYBVSLQQRAADG-UHFFFAOYSA-N
XLogP16.67
TPSA137.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001054.84
LogP ≤ 516.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[3-[[4-[2-[[2-[2,4-bis(2-methylbutan-2-yl)phenyl]-2-hydroxybutanoyl]amino]phenyl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide
CID 91615495
N-[3-[[4-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]sulfanyl-2-(2,4-dichlorophenyl)-3-oxo-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide
CID 90875947
2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;methane
CID 160670720
N-[3-[acetyl-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]amino]-4-chlorophenyl]-2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanamide
CID 19369058
2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[(2-hydroxy-4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide
CID 135967670
2-(3-tert-butyl-4-hydroxyphenoxy)-N-[3-[2-(3-tert-butyl-4-hydroxyphenoxy)octanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide
CID 20707474
4-(2-butoxy-5-octylphenyl)sulfanyl-5-(2-chloro-5-hydroxyanilino)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-3-one
CID 91148880
N-(3-amino-4-chlorophenyl)-2-(3-butan-2-yl-4-hydroxyphenoxy)tetradecanamide
CID 54220471
N-[3-[[4-[6-[2-[4-butan-2-yl-2-(2-methylbutan-2-yl)phenoxy]butanoylamino]cyclohexa-2,4-dien-1-yl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide
CID 54272503
N-(3-amino-4-chlorophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]tetradecanamide
CID 23453552
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[[4-[[5-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]-phenylmethyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]butanamide
CID 23454198
2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 4-chloro-3-[(1-ethoxy-1-oxopent-2-en-3-yl)amino]benzoate
CID 173458113

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[2-(2,2-dimethylpropanoylamino)phenyl]sulfanyl-3-oxo-2-(2,3,4,5,6-pentachlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide?
The IUPAC name of 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[2-(2,2-dimethylpropanoylamino)phenyl]sulfanyl-3-oxo-2-(2,3,4,5,6-pentachlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide (CID 90933515) is 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[2-(2,2-dimethylpropanoylamino)phenyl]sulfanyl-3-oxo-2-(2,3,4,5,6-pentachlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide.
What is the SMILES notation for 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[2-(2,2-dimethylpropanoylamino)phenyl]sulfanyl-3-oxo-2-(2,3,4,5,6-pentachlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide?
The canonical SMILES for 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[2-(2,2-dimethylpropanoylamino)phenyl]sulfanyl-3-oxo-2-(2,3,4,5,6-pentachlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide is CCCCCCCCCCCCC(Oc1ccc(O)c(C(C)(C)C)c1)C(=O)Nc1ccc(Cl)c(Nc2[nH]n(-c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)c(=O)c2Sc2ccccc2NC(=O)C(C)(C)C)c1.
What is the InChIKey of 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[2-(2,2-dimethylpropanoylamino)phenyl]sulfanyl-3-oxo-2-(2,3,4,5,6-pentachlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide?
The InChIKey is RXYBVSLQQRAADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H59Cl6N5O5S/c1-8-9-10-11-12-13-14-15-16-17-21-36(66-30-24-26-35(62)31(28-30)49(2,3)4)46(63)57-29-23-25-32(51)34(27-29)58-45-44(67-37-22-19-18-20-33(37)59-48(65)50(5,6)7)47(64)61(60-45)43-41(55)39(53)38(52)40(54)42(43)56/h18-20,22-28,36,58,60,62H,8-17,21H2,1-7H3,(H,57,63)(H,59,65).
What are the key properties of 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[2-(2,2-dimethylpropanoylamino)phenyl]sulfanyl-3-oxo-2-(2,3,4,5,6-pentachlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide?
2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[2-(2,2-dimethylpropanoylamino)phenyl]sulfanyl-3-oxo-2-(2,3,4,5,6-pentachlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide has a molecular weight of 1054.84 g/mol, XLogP of 16.67, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[2-(2,2-dimethylpropanoylamino)phenyl]sulfanyl-3-oxo-2-(2,3,4,5,6-pentachlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide is sourced from PubChem (CID 90933515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).