methyl 4-(4-chlorophenoxy)-3-pyrrolidin-1-ylbenzoate

C18H18ClNO3 — CID 57203734

IUPACmethyl 4-(4-chlorophenoxy)-3-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(Oc2ccc(Cl)cc2)c(N2CCCC2)c1
InChIInChI=1S/C18H18ClNO3/c1-22-18(21)13-4-9-17(16(12-13)20-10-2-3-11-20)23-15-7-5-14(19)6-8-15/h4-9,12H,2-3,10-11H2,1H3
InChIKeyPHIODRQDTVKWGK-UHFFFAOYSA-N
MW331.80 g/mol
LogP4.52
Rot. Bonds4

About methyl 4-(4-chlorophenoxy)-3-pyrrolidin-1-ylbenzoate

methyl 4-(4-chlorophenoxy)-3-pyrrolidin-1-ylbenzoate (PubChem CID 57203734) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is methyl 4-(4-chlorophenoxy)-3-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenoxy)-3-pyrrolidin-1-ylbenzoate
PubChem CID57203734
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Namemethyl 4-(4-chlorophenoxy)-3-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(Oc2ccc(Cl)cc2)c(N2CCCC2)c1
InChIInChI=1S/C18H18ClNO3/c1-22-18(21)13-4-9-17(16(12-13)20-10-2-3-11-20)23-15-7-5-14(19)6-8-15/h4-9,12H,2-3,10-11H2,1H3
InChIKeyPHIODRQDTVKWGK-UHFFFAOYSA-N
XLogP4.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-bromo-4-(4-chlorophenoxy)benzoate
CID 66666627
methyl 4-(2,4-dichlorophenoxy)benzoate
CID 28911715
5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid
CID 168515414
methyl 6-chloronaphthalene-2-carboxylate
CID 13384252
1-(5-chloro-2-methoxyphenyl)pyrrolidine
CID 82538228
methyl 4-chloro-3-morpholin-4-ylbenzoate
CID 7148400
methyl 4-[2-[1-[2-(azonan-1-yl)-5-chlorophenyl]ethylamino]-2-oxoethyl]benzoate
CID 11798080
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503
(4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3874786
(4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate
CID 2926520
methyl 3-(4-chlorobenzoyl)benzoate
CID 15984758
dimethyl 1-[5-chloro-2-(4-chlorophenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646289

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenoxy)-3-pyrrolidin-1-ylbenzoate?
The IUPAC name of methyl 4-(4-chlorophenoxy)-3-pyrrolidin-1-ylbenzoate (CID 57203734) is methyl 4-(4-chlorophenoxy)-3-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for methyl 4-(4-chlorophenoxy)-3-pyrrolidin-1-ylbenzoate?
The canonical SMILES for methyl 4-(4-chlorophenoxy)-3-pyrrolidin-1-ylbenzoate is COC(=O)c1ccc(Oc2ccc(Cl)cc2)c(N2CCCC2)c1.
What is the InChIKey of methyl 4-(4-chlorophenoxy)-3-pyrrolidin-1-ylbenzoate?
The InChIKey is PHIODRQDTVKWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-22-18(21)13-4-9-17(16(12-13)20-10-2-3-11-20)23-15-7-5-14(19)6-8-15/h4-9,12H,2-3,10-11H2,1H3.
What are the key properties of methyl 4-(4-chlorophenoxy)-3-pyrrolidin-1-ylbenzoate?
methyl 4-(4-chlorophenoxy)-3-pyrrolidin-1-ylbenzoate has a molecular weight of 331.80 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenoxy)-3-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 57203734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).