tert-butyl 4-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-2-[2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethyl]benzoate

C41H44ClNO3 — CID 71238500

IUPACtert-butyl 4-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-2-[2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethyl]benzoate
SMILESCc1cc(Cl)ccc1-c1ccc(NC(=O)c2ccc(C(=O)OC(C)(C)C)c(CCc3cccc(C4=CCC(C)(C)CC4)c3)c2)cc1
InChIInChI=1S/C41H44ClNO3/c1-27-24-34(42)15-19-36(27)30-12-16-35(17-13-30)43-38(44)33-14-18-37(39(45)46-40(2,3)4)32(26-33)11-10-28-8-7-9-31(25-28)29-20-22-41(5,6)23-21-29/h7-9,12-20,24-26H,10-11,21-23H2,1-6H3,(H,43,44)
InChIKeyIASNVDYUEKBQSK-UHFFFAOYSA-N
MW634.26 g/mol
LogP10.90
Rot. Bonds8

About tert-butyl 4-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-2-[2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethyl]benzoate

tert-butyl 4-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-2-[2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethyl]benzoate (PubChem CID 71238500) has the molecular formula C41H44ClNO3 and a molecular weight of 634.26 g/mol. Its IUPAC name is tert-butyl 4-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-2-[2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-2-[2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethyl]benzoate
PubChem CID71238500
Molecular FormulaC41H44ClNO3
Molecular Weight634.26 g/mol
Exact Mass633.30
IUPAC Nametert-butyl 4-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-2-[2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethyl]benzoate
SMILESCc1cc(Cl)ccc1-c1ccc(NC(=O)c2ccc(C(=O)OC(C)(C)C)c(CCc3cccc(C4=CCC(C)(C)CC4)c3)c2)cc1
InChIInChI=1S/C41H44ClNO3/c1-27-24-34(42)15-19-36(27)30-12-16-35(17-13-30)43-38(44)33-14-18-37(39(45)46-40(2,3)4)32(26-33)11-10-28-8-7-9-31(25-28)29-20-22-41(5,6)23-21-29/h7-9,12-20,24-26H,10-11,21-23H2,1-6H3,(H,43,44)
InChIKeyIASNVDYUEKBQSK-UHFFFAOYSA-N
XLogP10.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.26
LogP ≤ 510.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 142707302
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-[(2R)-2-(4-bromophenyl)-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoate
CID 126481315
(4-tert-butylcyclohexen-1-yl)benzene;2-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 143942531
tert-butyl 2-(3-aminopropoxy)-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate
CID 70667948
tert-butyl 4-[4-[[4-[(E)-but-2-en-2-yl]-3-methylphenyl]carbamoyl]-2-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 165118761
tert-butyl N-[3-methyl-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]phenyl]carbamate
CID 59822359
(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
4-[[3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]benzoic acid
CID 172815162
4-amino-N-(3-chlorophenyl)-3-methylbenzamide
CID 16785313
[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(2-phenylethyl)benzoate
CID 19181459
tert-butyl N-[1-[4-[(3-chlorobenzoyl)amino]phenyl]cyclobutyl]carbamate
CID 138554710

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-2-[2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethyl]benzoate?
The IUPAC name of tert-butyl 4-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-2-[2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethyl]benzoate (CID 71238500) is tert-butyl 4-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-2-[2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-2-[2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethyl]benzoate?
The canonical SMILES for tert-butyl 4-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-2-[2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethyl]benzoate is Cc1cc(Cl)ccc1-c1ccc(NC(=O)c2ccc(C(=O)OC(C)(C)C)c(CCc3cccc(C4=CCC(C)(C)CC4)c3)c2)cc1.
What is the InChIKey of tert-butyl 4-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-2-[2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethyl]benzoate?
The InChIKey is IASNVDYUEKBQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44ClNO3/c1-27-24-34(42)15-19-36(27)30-12-16-35(17-13-30)43-38(44)33-14-18-37(39(45)46-40(2,3)4)32(26-33)11-10-28-8-7-9-31(25-28)29-20-22-41(5,6)23-21-29/h7-9,12-20,24-26H,10-11,21-23H2,1-6H3,(H,43,44).
What are the key properties of tert-butyl 4-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-2-[2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethyl]benzoate?
tert-butyl 4-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-2-[2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethyl]benzoate has a molecular weight of 634.26 g/mol, XLogP of 10.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-2-[2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethyl]benzoate is sourced from PubChem (CID 71238500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).