methyl 3-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-chlorobenzoate

C18H15BrClNO3 — CID 52555670

IUPACmethyl 3-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C2(c3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C18H15BrClNO3/c1-24-16(22)11-2-7-14(20)15(10-11)21-17(23)18(8-9-18)12-3-5-13(19)6-4-12/h2-7,10H,8-9H2,1H3,(H,21,23)
InChIKeyVYRKBLJNVQLBMQ-UHFFFAOYSA-N
MW408.68 g/mol
LogP4.56
Rot. Bonds4

About methyl 3-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-chlorobenzoate

methyl 3-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-chlorobenzoate (PubChem CID 52555670) has the molecular formula C18H15BrClNO3 and a molecular weight of 408.68 g/mol. Its IUPAC name is methyl 3-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-chlorobenzoate
PubChem CID52555670
Molecular FormulaC18H15BrClNO3
Molecular Weight408.68 g/mol
Exact Mass406.99
IUPAC Namemethyl 3-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C2(c3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C18H15BrClNO3/c1-24-16(22)11-2-7-14(20)15(10-11)21-17(23)18(8-9-18)12-3-5-13(19)6-4-12/h2-7,10H,8-9H2,1H3,(H,21,23)
InChIKeyVYRKBLJNVQLBMQ-UHFFFAOYSA-N
XLogP4.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.68
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-chloro-3-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]benzoate
CID 55338524
methyl 4-chloro-3-[(1-phenylcyclopentanecarbonyl)amino]benzoate
CID 100573422
methyl 4-chloro-3-[(1-phenylcyclobutanecarbonyl)amino]benzoate
CID 110438531
methyl 4-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]benzoate
CID 18277869
methyl 4-chloro-3-[[1-(4-chlorophenyl)cyclopropyl]carbamoylamino]benzoate
CID 113215518
1-(4-bromophenyl)-N-(2,3-dichlorophenyl)cyclopropane-1-carboxamide
CID 52555511
methyl 4-chloro-3-[[1-[(2-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108982323
N-(4-bromo-2-methylphenyl)-1-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 112790088
methyl 4-chloro-3-[[1-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 108972083
methyl 4-chloro-3-[[2-(2-methoxyethoxy)acetyl]amino]benzoate
CID 103606710
methyl 4-chloro-3-[(3,5-dimethyladamantane-1-carbonyl)amino]benzoate
CID 2886759
methyl 4-chloro-3-[[1-[2-(dimethylamino)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108973530

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-chlorobenzoate (CID 52555670) is methyl 3-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(NC(=O)C2(c3ccc(Br)cc3)CC2)c1.
What is the InChIKey of methyl 3-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-chlorobenzoate?
The InChIKey is VYRKBLJNVQLBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClNO3/c1-24-16(22)11-2-7-14(20)15(10-11)21-17(23)18(8-9-18)12-3-5-13(19)6-4-12/h2-7,10H,8-9H2,1H3,(H,21,23).
What are the key properties of methyl 3-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-chlorobenzoate?
methyl 3-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-chlorobenzoate has a molecular weight of 408.68 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 52555670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).