methyl 4-chloro-3-[(1-phenylcyclopentanecarbonyl)amino]benzoate

C20H20ClNO3 — CID 100573422

IUPACmethyl 4-chloro-3-[(1-phenylcyclopentanecarbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C2(c3ccccc3)CCCC2)c1
InChIInChI=1S/C20H20ClNO3/c1-25-18(23)14-9-10-16(21)17(13-14)22-19(24)20(11-5-6-12-20)15-7-3-2-4-8-15/h2-4,7-10,13H,5-6,11-12H2,1H3,(H,22,24)
InChIKeyITQGWZWPIOOZDJ-UHFFFAOYSA-N
MW357.84 g/mol
LogP4.58
Rot. Bonds4

About methyl 4-chloro-3-[(1-phenylcyclopentanecarbonyl)amino]benzoate

methyl 4-chloro-3-[(1-phenylcyclopentanecarbonyl)amino]benzoate (PubChem CID 100573422) has the molecular formula C20H20ClNO3 and a molecular weight of 357.84 g/mol. Its IUPAC name is methyl 4-chloro-3-[(1-phenylcyclopentanecarbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(1-phenylcyclopentanecarbonyl)amino]benzoate
PubChem CID100573422
Molecular FormulaC20H20ClNO3
Molecular Weight357.84 g/mol
Exact Mass357.11
IUPAC Namemethyl 4-chloro-3-[(1-phenylcyclopentanecarbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C2(c3ccccc3)CCCC2)c1
InChIInChI=1S/C20H20ClNO3/c1-25-18(23)14-9-10-16(21)17(13-14)22-19(24)20(11-5-6-12-20)15-7-3-2-4-8-15/h2-4,7-10,13H,5-6,11-12H2,1H3,(H,22,24)
InChIKeyITQGWZWPIOOZDJ-UHFFFAOYSA-N
XLogP4.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-chloro-3-[(1-phenylcyclobutanecarbonyl)amino]benzoate
CID 110438531
methyl 4-chloro-3-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]benzoate
CID 55338524
methyl 3-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-chlorobenzoate
CID 52555670
methyl 4-chloro-3-[[1-[(2-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108982323
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
methyl 4-chloro-3-(phenylcarbamoylamino)benzoate
CID 110423296
methyl 4-chloro-3-[[2-(2-chloroanilino)-2-oxoacetyl]amino]benzoate
CID 108987050
methyl 4-chloro-3-[[1-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 108972083
methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[(1-phenylcyclobutanecarbonyl)amino]benzoate
CID 91269171
methyl 3-[(2-benzamidoacetyl)amino]-4-chlorobenzoate
CID 110666935
methyl 3-[(2-anilinoacetyl)amino]-4-chlorobenzoate
CID 109007110
N-(5-chloro-2-methylphenyl)-1-phenylcyclobutane-1-carboxamide
CID 27445227

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(1-phenylcyclopentanecarbonyl)amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[(1-phenylcyclopentanecarbonyl)amino]benzoate (CID 100573422) is methyl 4-chloro-3-[(1-phenylcyclopentanecarbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(1-phenylcyclopentanecarbonyl)amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(1-phenylcyclopentanecarbonyl)amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)C2(c3ccccc3)CCCC2)c1.
What is the InChIKey of methyl 4-chloro-3-[(1-phenylcyclopentanecarbonyl)amino]benzoate?
The InChIKey is ITQGWZWPIOOZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3/c1-25-18(23)14-9-10-16(21)17(13-14)22-19(24)20(11-5-6-12-20)15-7-3-2-4-8-15/h2-4,7-10,13H,5-6,11-12H2,1H3,(H,22,24).
What are the key properties of methyl 4-chloro-3-[(1-phenylcyclopentanecarbonyl)amino]benzoate?
methyl 4-chloro-3-[(1-phenylcyclopentanecarbonyl)amino]benzoate has a molecular weight of 357.84 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(1-phenylcyclopentanecarbonyl)amino]benzoate is sourced from PubChem (CID 100573422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).