tert-butyl 4-[(2R)-2-(4-bromophenyl)-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoate

C33H31BrClNO3 — CID 126481315

IUPACtert-butyl 4-[(2R)-2-(4-bromophenyl)-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoate
SMILESCc1cc(Cl)ccc1-c1ccc(NC(=O)[C@H](Cc2ccc(C(=O)OC(C)(C)C)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C33H31BrClNO3/c1-21-19-27(35)15-18-29(21)23-11-16-28(17-12-23)36-31(37)30(24-9-13-26(34)14-10-24)20-22-5-7-25(8-6-22)32(38)39-33(2,3)4/h5-19,30H,20H2,1-4H3,(H,36,37)/t30-/m1/s1
InChIKeyCQXMMCJFLOENNO-SSEXGKCCSA-N
MW604.97 g/mol
LogP9.00
Rot. Bonds7

About tert-butyl 4-[(2R)-2-(4-bromophenyl)-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoate

tert-butyl 4-[(2R)-2-(4-bromophenyl)-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoate (PubChem CID 126481315) has the molecular formula C33H31BrClNO3 and a molecular weight of 604.97 g/mol. Its IUPAC name is tert-butyl 4-[(2R)-2-(4-bromophenyl)-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(2R)-2-(4-bromophenyl)-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoate
PubChem CID126481315
Molecular FormulaC33H31BrClNO3
Molecular Weight604.97 g/mol
Exact Mass603.12
IUPAC Nametert-butyl 4-[(2R)-2-(4-bromophenyl)-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoate
SMILESCc1cc(Cl)ccc1-c1ccc(NC(=O)[C@H](Cc2ccc(C(=O)OC(C)(C)C)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C33H31BrClNO3/c1-21-19-27(35)15-18-29(21)23-11-16-28(17-12-23)36-31(37)30(24-9-13-26(34)14-10-24)20-22-5-7-25(8-6-22)32(38)39-33(2,3)4/h5-19,30H,20H2,1-4H3,(H,36,37)/t30-/m1/s1
InChIKeyCQXMMCJFLOENNO-SSEXGKCCSA-N
XLogP9.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.97
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(2R)-2-[4-(4-tert-butylphenyl)phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoate
CID 139427301
4-[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
CID 158054835
sodium;(2S)-N-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-[4-(4-sulfinatobutanoyl)phenyl]propanamide;hydroxide
CID 159695387
(2S)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(4-chloro-2-methylphenyl)phenyl]propanamide;sulfur trioxide
CID 158097816
2-[[4-[(2R)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 126481154
4-[4-[2-[4-(4-chloro-2-methylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
CID 149307877
(2R)-3-(4-butanoylphenyl)-2-[4-(4-tert-butylphenyl)phenyl]-N-[4-(2,4-dimethylphenyl)phenyl]propanamide
CID 161130998
2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dichlorophenyl)-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867445
2-[[4-[(2S)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonate
CID 143942536
4-[4-[(2S)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfinate
CID 162042569
tert-butyl 4-[[(2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate
CID 156565273
4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chloro-2-methylphenyl)phenyl]ethyl]benzoic acid
CID 68559988

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R)-2-(4-bromophenyl)-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoate?
The IUPAC name of tert-butyl 4-[(2R)-2-(4-bromophenyl)-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoate (CID 126481315) is tert-butyl 4-[(2R)-2-(4-bromophenyl)-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoate.
What is the SMILES notation for tert-butyl 4-[(2R)-2-(4-bromophenyl)-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoate?
The canonical SMILES for tert-butyl 4-[(2R)-2-(4-bromophenyl)-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoate is Cc1cc(Cl)ccc1-c1ccc(NC(=O)[C@H](Cc2ccc(C(=O)OC(C)(C)C)cc2)c2ccc(Br)cc2)cc1.
What is the InChIKey of tert-butyl 4-[(2R)-2-(4-bromophenyl)-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoate?
The InChIKey is CQXMMCJFLOENNO-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H31BrClNO3/c1-21-19-27(35)15-18-29(21)23-11-16-28(17-12-23)36-31(37)30(24-9-13-26(34)14-10-24)20-22-5-7-25(8-6-22)32(38)39-33(2,3)4/h5-19,30H,20H2,1-4H3,(H,36,37)/t30-/m1/s1.
What are the key properties of tert-butyl 4-[(2R)-2-(4-bromophenyl)-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoate?
tert-butyl 4-[(2R)-2-(4-bromophenyl)-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoate has a molecular weight of 604.97 g/mol, XLogP of 9.00, 7 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-bromophenyl)-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoate is sourced from PubChem (CID 126481315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).