methyl 4-[3-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoate

C27H34BrNO3 — CID 67486134

IUPACmethyl 4-[3-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoate
SMILESCOC(=O)c1ccc(CC(C(=O)Nc2ccc(Br)cc2)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C27H34BrNO3/c1-27(2,3)21-11-9-19(10-12-21)24(25(30)29-23-15-13-22(28)14-16-23)17-18-5-7-20(8-6-18)26(31)32-4/h5-8,13-16,19,21,24H,9-12,17H2,1-4H3,(H,29,30)
InChIKeyZSBXBGUYZHPEEP-UHFFFAOYSA-N
MW500.48 g/mol
LogP6.89
Rot. Bonds6

About methyl 4-[3-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoate

methyl 4-[3-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoate (PubChem CID 67486134) has the molecular formula C27H34BrNO3 and a molecular weight of 500.48 g/mol. Its IUPAC name is methyl 4-[3-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoate
PubChem CID67486134
Molecular FormulaC27H34BrNO3
Molecular Weight500.48 g/mol
Exact Mass499.17
IUPAC Namemethyl 4-[3-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoate
SMILESCOC(=O)c1ccc(CC(C(=O)Nc2ccc(Br)cc2)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C27H34BrNO3/c1-27(2,3)21-11-9-19(10-12-21)24(25(30)29-23-15-13-22(28)14-16-23)17-18-5-7-20(8-6-18)26(31)32-4/h5-8,13-16,19,21,24H,9-12,17H2,1-4H3,(H,29,30)
InChIKeyZSBXBGUYZHPEEP-UHFFFAOYSA-N
XLogP6.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[3-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoate with MolForge

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Related Compounds

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CID 17217886
methyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60685580
methyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]benzoate
CID 1347180
methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate
CID 160724491
ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate
CID 144872712
methyl 4-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]benzoate
CID 18277869
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985722
methyl 4-[(2-cyclopropylpropylamino)methyl]benzoate
CID 115905006
3-[[4-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid
CID 20742345
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
N-[4-[(4-bromophenyl)methylamino]phenyl]-2-methylpropanamide
CID 43230530
2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid
CID 150848084

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoate?
The IUPAC name of methyl 4-[3-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoate (CID 67486134) is methyl 4-[3-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoate.
What is the SMILES notation for methyl 4-[3-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoate?
The canonical SMILES for methyl 4-[3-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoate is COC(=O)c1ccc(CC(C(=O)Nc2ccc(Br)cc2)C2CCC(C(C)(C)C)CC2)cc1.
What is the InChIKey of methyl 4-[3-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoate?
The InChIKey is ZSBXBGUYZHPEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrNO3/c1-27(2,3)21-11-9-19(10-12-21)24(25(30)29-23-15-13-22(28)14-16-23)17-18-5-7-20(8-6-18)26(31)32-4/h5-8,13-16,19,21,24H,9-12,17H2,1-4H3,(H,29,30).
What are the key properties of methyl 4-[3-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoate?
methyl 4-[3-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoate has a molecular weight of 500.48 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoate is sourced from PubChem (CID 67486134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).