1-[4-[[2-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-5-(4-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]oxy]-2,5-dichlorophenyl]ethyl N-[4-(diethylamino)phenyl]carbamate

C54H62Cl3N5O6 — CID 91605122

About 1-[4-[[2-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-5-(4-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]oxy]-2,5-dichlorophenyl]ethyl N-[4-(diethylamino)phenyl]carbamate

1-[4-[[2-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-5-(4-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]oxy]-2,5-dichlorophenyl]ethyl N-[4-(diethylamino)phenyl]carbamate (PubChem CID 91605122) has the molecular formula C54H62Cl3N5O6 and a molecular weight of 983.48 g/mol. Its IUPAC name is 1-[4-[[2-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-5-(4-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]oxy]-2,5-dichlorophenyl]ethyl N-[4-(diethylamino)phenyl]carbamate.

Molecular Properties

• Compound Name: 1-[4-[[2-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-5-(4-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]oxy]-2,5-dichlorophenyl]ethyl N-[4-(diethylamino)phenyl]carbamate
• PubChem CID: 91605122
• Molecular Formula: C54H62Cl3N5O6
• Molecular Weight: 983.48 g/mol
• Exact Mass: 981.38
• IUPAC Name: 1-[4-[[2-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-5-(4-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]oxy]-2,5-dichlorophenyl]ethyl N-[4-(diethylamino)phenyl]carbamate
• SMILES: CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(-n2[nH]c(-c3ccc(Cl)cc3)c(Oc3cc(Cl)c(C(C)OC(=O)Nc4ccc(N(CC)CC)cc4)cc3Cl)c2=O)cc1
• InChI: InChI=1S/C54H62Cl3N5O6/c1-11-45(67-46-29-18-35(53(7,8)12-2)30-42(46)54(9,10)13-3)50(63)58-37-23-27-40(28-24-37)62-51(64)49(48(60-62)34-16-19-36(55)20-17-34)68-47-32-43(56)41(31-44(47)57)33(6)66-52(65)59-38-21-25-39(26-22-38)61(14-4)15-5/h16-33,45,60H,11-15H2,1-10H3,(H,58,63)(H,59,65)
• InChIKey: FCOGEILRTDDCGN-UHFFFAOYSA-N
• XLogP: 14.91
• TPSA: 126.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.48
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-5-(4-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]oxy]-2,5-dichlorophenyl]ethyl N-[4-(diethylamino)phenyl]carbamate?

The IUPAC name of 1-[4-[[2-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-5-(4-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]oxy]-2,5-dichlorophenyl]ethyl N-[4-(diethylamino)phenyl]carbamate (CID 91605122) is 1-[4-[[2-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-5-(4-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]oxy]-2,5-dichlorophenyl]ethyl N-[4-(diethylamino)phenyl]carbamate.

What is the SMILES notation for 1-[4-[[2-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-5-(4-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]oxy]-2,5-dichlorophenyl]ethyl N-[4-(diethylamino)phenyl]carbamate?

The canonical SMILES for 1-[4-[[2-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-5-(4-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]oxy]-2,5-dichlorophenyl]ethyl N-[4-(diethylamino)phenyl]carbamate is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(-n2[nH]c(-c3ccc(Cl)cc3)c(Oc3cc(Cl)c(C(C)OC(=O)Nc4ccc(N(CC)CC)cc4)cc3Cl)c2=O)cc1.

What is the InChIKey of 1-[4-[[2-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-5-(4-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]oxy]-2,5-dichlorophenyl]ethyl N-[4-(diethylamino)phenyl]carbamate?

The InChIKey is FCOGEILRTDDCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62Cl3N5O6/c1-11-45(67-46-29-18-35(53(7,8)12-2)30-42(46)54(9,10)13-3)50(63)58-37-23-27-40(28-24-37)62-51(64)49(48(60-62)34-16-19-36(55)20-17-34)68-47-32-43(56)41(31-44(47)57)33(6)66-52(65)59-38-21-25-39(26-22-38)61(14-4)15-5/h16-33,45,60H,11-15H2,1-10H3,(H,58,63)(H,59,65).

What are the key properties of 1-[4-[[2-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-5-(4-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]oxy]-2,5-dichlorophenyl]ethyl N-[4-(diethylamino)phenyl]carbamate?

1-[4-[[2-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-5-(4-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]oxy]-2,5-dichlorophenyl]ethyl N-[4-(diethylamino)phenyl]carbamate has a molecular weight of 983.48 g/mol, XLogP of 14.91, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-5-(4-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]oxy]-2,5-dichlorophenyl]ethyl N-[4-(diethylamino)phenyl]carbamate is sourced from PubChem (CID 91605122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).