methyl 1-[4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate

C18H18ClNO2 — CID 137463944

IUPACmethyl 1-[4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(Nc3cccc(Cl)c3)cc2)CCC1
InChIInChI=1S/C18H18ClNO2/c1-22-17(21)18(10-3-11-18)13-6-8-15(9-7-13)20-16-5-2-4-14(19)12-16/h2,4-9,12,20H,3,10-11H2,1H3
InChIKeyZDHBYIFZVWXCPJ-UHFFFAOYSA-N
MW315.80 g/mol
LogP4.68
Rot. Bonds4

About methyl 1-[4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate

methyl 1-[4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate (PubChem CID 137463944) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is methyl 1-[4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate
PubChem CID137463944
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Namemethyl 1-[4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(Nc3cccc(Cl)c3)cc2)CCC1
InChIInChI=1S/C18H18ClNO2/c1-22-17(21)18(10-3-11-18)13-6-8-15(9-7-13)20-16-5-2-4-14(19)12-16/h2,4-9,12,20H,3,10-11H2,1H3
InChIKeyZDHBYIFZVWXCPJ-UHFFFAOYSA-N
XLogP4.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[3-bromo-4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate
CID 138544063
methyl 1-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxylate
CID 116963906
1-(4-anilinophenyl)cyclobutane-1-carboxylic acid
CID 82537404
methyl 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carboxylate
CID 65085708
methyl 1-(3-methylphenyl)cyclobutane-1-carboxylate
CID 112724218
methyl 1-(3,4-difluorophenyl)cyclobutane-1-carboxylate
CID 116963872
methyl 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carboxylate
CID 116963848
N-(3-chlorophenyl)-1-(3,4-dimethoxyphenyl)cyclopentane-1-carboxamide
CID 2014049
methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate
CID 75487937
methyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 59175396
methyl 1-(4-bromo-3-fluorophenyl)cyclobutane-1-carboxylate
CID 116989068
methyl 3-(3-chloroanilino)-1,1-dioxothiane-3-carboxylate
CID 63921869

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate (CID 137463944) is methyl 1-[4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate is COC(=O)C1(c2ccc(Nc3cccc(Cl)c3)cc2)CCC1.
What is the InChIKey of methyl 1-[4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate?
The InChIKey is ZDHBYIFZVWXCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO2/c1-22-17(21)18(10-3-11-18)13-6-8-15(9-7-13)20-16-5-2-4-14(19)12-16/h2,4-9,12,20H,3,10-11H2,1H3.
What are the key properties of methyl 1-[4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate?
methyl 1-[4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate has a molecular weight of 315.80 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 137463944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).