tert-butyl 4-[(2R)-2-[4-(4-tert-butylphenyl)phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoate

C45H49NO3 — CID 139427301

IUPACtert-butyl 4-[(2R)-2-[4-(4-tert-butylphenyl)phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoate
SMILESCc1cc(C)c(-c2ccc(NC(=O)[C@H](Cc3ccc(C(=O)OC(C)(C)C)cc3)c3ccc(-c4ccc(C(C)(C)C)cc4)cc3)cc2)c(C)c1
InChIInChI=1S/C45H49NO3/c1-29-26-30(2)41(31(3)27-29)36-20-24-39(25-21-36)46-42(47)40(28-32-10-12-37(13-11-32)43(48)49-45(7,8)9)35-16-14-33(15-17-35)34-18-22-38(23-19-34)44(4,5)6/h10-27,40H,28H2,1-9H3,(H,46,47)/t40-/m1/s1
InChIKeyMASSUCLORKOXJT-RRHRGVEJSA-N
MW651.89 g/mol
LogP11.16
Rot. Bonds8

About tert-butyl 4-[(2R)-2-[4-(4-tert-butylphenyl)phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoate

tert-butyl 4-[(2R)-2-[4-(4-tert-butylphenyl)phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoate (PubChem CID 139427301) has the molecular formula C45H49NO3 and a molecular weight of 651.89 g/mol. Its IUPAC name is tert-butyl 4-[(2R)-2-[4-(4-tert-butylphenyl)phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(2R)-2-[4-(4-tert-butylphenyl)phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoate
PubChem CID139427301
Molecular FormulaC45H49NO3
Molecular Weight651.89 g/mol
Exact Mass651.37
IUPAC Nametert-butyl 4-[(2R)-2-[4-(4-tert-butylphenyl)phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoate
SMILESCc1cc(C)c(-c2ccc(NC(=O)[C@H](Cc3ccc(C(=O)OC(C)(C)C)cc3)c3ccc(-c4ccc(C(C)(C)C)cc4)cc3)cc2)c(C)c1
InChIInChI=1S/C45H49NO3/c1-29-26-30(2)41(31(3)27-29)36-20-24-39(25-21-36)46-42(47)40(28-32-10-12-37(13-11-32)43(48)49-45(7,8)9)35-16-14-33(15-17-35)34-18-22-38(23-19-34)44(4,5)6/h10-27,40H,28H2,1-9H3,(H,46,47)/t40-/m1/s1
InChIKeyMASSUCLORKOXJT-RRHRGVEJSA-N
XLogP11.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.89
LogP ≤ 511.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(4-butanoylphenyl)-2-[4-(4-tert-butylphenyl)phenyl]-N-[4-(2,4-dimethylphenyl)phenyl]propanamide
CID 161130998
tert-butyl 4-[(2R)-2-(4-bromophenyl)-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoate
CID 126481315
2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867505
2-[[4-[[1-(4-tert-butylanilino)-1-oxo-3-[4-(2,4,6-trimethylphenyl)phenyl]propan-2-yl]amino]benzoyl]amino]ethanesulfonic acid
CID 146224093
tert-butyl 4-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-3-oxopropyl]benzoate;N-methyl-4-(2,4,6-trimethylphenyl)aniline
CID 145231293
2-[[4-[(2R)-2-[4-[(2E,4E)-5-tert-butylhepta-2,4,6-trien-2-yl]phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoyl]amino]ethanesulfonic acid
CID 131990135
2-[[4-[(2R)-3-anilino-2-[4-(4-tert-butylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 139427313
2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dichlorophenyl)-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867445
tert-butyl 4-[[1-(4-tert-butylphenyl)-2-(4-iodoanilino)-2-oxoethyl]amino]benzoate
CID 67486559
2-[[4-[2-(4-tert-butylphenyl)-3-[4-[4-(cyanomethyl)phenyl]anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88866888
2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867446
3-[[4-[2-(4-tert-butylphenyl)-3-[4-(2-chloro-4-hydroxyphenyl)anilino]-3-oxopropyl]benzoyl]amino]butanoic acid;ethane
CID 143734700

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R)-2-[4-(4-tert-butylphenyl)phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoate?
The IUPAC name of tert-butyl 4-[(2R)-2-[4-(4-tert-butylphenyl)phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoate (CID 139427301) is tert-butyl 4-[(2R)-2-[4-(4-tert-butylphenyl)phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoate.
What is the SMILES notation for tert-butyl 4-[(2R)-2-[4-(4-tert-butylphenyl)phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoate?
The canonical SMILES for tert-butyl 4-[(2R)-2-[4-(4-tert-butylphenyl)phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoate is Cc1cc(C)c(-c2ccc(NC(=O)[C@H](Cc3ccc(C(=O)OC(C)(C)C)cc3)c3ccc(-c4ccc(C(C)(C)C)cc4)cc3)cc2)c(C)c1.
What is the InChIKey of tert-butyl 4-[(2R)-2-[4-(4-tert-butylphenyl)phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoate?
The InChIKey is MASSUCLORKOXJT-RRHRGVEJSA-N. The full InChI is InChI=1S/C45H49NO3/c1-29-26-30(2)41(31(3)27-29)36-20-24-39(25-21-36)46-42(47)40(28-32-10-12-37(13-11-32)43(48)49-45(7,8)9)35-16-14-33(15-17-35)34-18-22-38(23-19-34)44(4,5)6/h10-27,40H,28H2,1-9H3,(H,46,47)/t40-/m1/s1.
What are the key properties of tert-butyl 4-[(2R)-2-[4-(4-tert-butylphenyl)phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoate?
tert-butyl 4-[(2R)-2-[4-(4-tert-butylphenyl)phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoate has a molecular weight of 651.89 g/mol, XLogP of 11.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R)-2-[4-(4-tert-butylphenyl)phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoate is sourced from PubChem (CID 139427301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).