4-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-4-oxobutanoate

C18H17ClNO5- — CID 7189507

IUPAC4-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-4-oxobutanoate
SMILESCOc1ccc(Oc2cccc(Cl)c2CNC(=O)CCC(=O)[O-])cc1
InChIInChI=1S/C18H18ClNO5/c1-24-12-5-7-13(8-6-12)25-16-4-2-3-15(19)14(16)11-20-17(21)9-10-18(22)23/h2-8H,9-11H2,1H3,(H,20,21)(H,22,23)/p-1
InChIKeyCRNNKDRRLSENRG-UHFFFAOYSA-M
MW362.79 g/mol
LogP2.29
Rot. Bonds8

About 4-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-4-oxobutanoate

4-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-4-oxobutanoate (PubChem CID 7189507) has the molecular formula C18H17ClNO5- and a molecular weight of 362.79 g/mol. Its IUPAC name is 4-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-4-oxobutanoate
PubChem CID7189507
Molecular FormulaC18H17ClNO5-
Molecular Weight362.79 g/mol
Exact Mass362.08
IUPAC Name4-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-4-oxobutanoate
SMILESCOc1ccc(Oc2cccc(Cl)c2CNC(=O)CCC(=O)[O-])cc1
InChIInChI=1S/C18H18ClNO5/c1-24-12-5-7-13(8-6-12)25-16-4-2-3-15(19)14(16)11-20-17(21)9-10-18(22)23/h2-8H,9-11H2,1H3,(H,20,21)(H,22,23)/p-1
InChIKeyCRNNKDRRLSENRG-UHFFFAOYSA-M
XLogP2.29
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-5-oxopentanoic acid
CID 2812331
1-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methyl]-3-(4-chlorophenyl)urea
CID 2806109
2-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetate
CID 7189462
N-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxypentanamide
CID 103293468
5-amino-N-[(2-chloro-6-methoxyphenyl)methyl]pentanamide
CID 103292504
methyl N-[(2-chloro-6-methoxyphenyl)methyl]carbamate
CID 103292136
N-[(2-chloro-6-methoxyphenyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 103292723
methyl 4-[(2-chloro-6-fluorophenyl)methylamino]-4-oxobutanoate
CID 94698209
1-amino-3-[(2-chloro-6-methoxyphenyl)methyl]urea
CID 103293245
1-[(2-chloro-6-phenoxyphenyl)methyl]-3-phenylurea
CID 2811720
(E)-N-[(2-chloro-6-methoxyphenyl)methyl]but-2-enamide
CID 103292106
N-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)propanamide
CID 2397896

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-4-oxobutanoate?
The IUPAC name of 4-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-4-oxobutanoate (CID 7189507) is 4-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-4-oxobutanoate.
What is the SMILES notation for 4-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-4-oxobutanoate?
The canonical SMILES for 4-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-4-oxobutanoate is COc1ccc(Oc2cccc(Cl)c2CNC(=O)CCC(=O)[O-])cc1.
What is the InChIKey of 4-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-4-oxobutanoate?
The InChIKey is CRNNKDRRLSENRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18ClNO5/c1-24-12-5-7-13(8-6-12)25-16-4-2-3-15(19)14(16)11-20-17(21)9-10-18(22)23/h2-8H,9-11H2,1H3,(H,20,21)(H,22,23)/p-1.
What are the key properties of 4-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-4-oxobutanoate?
4-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-4-oxobutanoate has a molecular weight of 362.79 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-4-oxobutanoate is sourced from PubChem (CID 7189507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).