5-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-5-oxopentanoic acid

C19H20ClNO5 — CID 2812331

IUPAC5-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-5-oxopentanoic acid
SMILESCOc1ccc(Oc2cccc(Cl)c2CNC(=O)CCCC(=O)O)cc1
InChIInChI=1S/C19H20ClNO5/c1-25-13-8-10-14(11-9-13)26-17-5-2-4-16(20)15(17)12-21-18(22)6-3-7-19(23)24/h2,4-5,8-11H,3,6-7,12H2,1H3,(H,21,22)(H,23,24)
InChIKeyLKTFWKPERGWFPT-UHFFFAOYSA-N
MW377.82 g/mol
LogP4.01
Rot. Bonds9

About 5-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-5-oxopentanoic acid

5-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-5-oxopentanoic acid (PubChem CID 2812331) has the molecular formula C19H20ClNO5 and a molecular weight of 377.82 g/mol. Its IUPAC name is 5-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-5-oxopentanoic acid
PubChem CID2812331
Molecular FormulaC19H20ClNO5
Molecular Weight377.82 g/mol
Exact Mass377.10
IUPAC Name5-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-5-oxopentanoic acid
SMILESCOc1ccc(Oc2cccc(Cl)c2CNC(=O)CCCC(=O)O)cc1
InChIInChI=1S/C19H20ClNO5/c1-25-13-8-10-14(11-9-13)26-17-5-2-4-16(20)15(17)12-21-18(22)6-3-7-19(23)24/h2,4-5,8-11H,3,6-7,12H2,1H3,(H,21,22)(H,23,24)
InChIKeyLKTFWKPERGWFPT-UHFFFAOYSA-N
XLogP4.01
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.82
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-4-oxobutanoate
CID 7189507
5-amino-N-[(2-chloro-6-methoxyphenyl)methyl]pentanamide
CID 103292504
1-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methyl]-3-(4-chlorophenyl)urea
CID 2806109
N-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxypentanamide
CID 103293468
N-[(2-chloro-6-methoxyphenyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 103292723
5-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 63363165
methyl N-[(2-chloro-6-methoxyphenyl)methyl]carbamate
CID 103292136
2-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetate
CID 7189462
1-[(2-chloro-6-phenoxyphenyl)methyl]-3-phenylurea
CID 2811720
(E)-N-[(2-chloro-6-methoxyphenyl)methyl]but-2-enamide
CID 103292106
N-[(2-chloro-6-methoxyphenyl)methyl]-2-(prop-2-enylamino)acetamide
CID 103292336
4-amino-N-[[4-(2-methoxyphenoxy)phenyl]methyl]butanamide
CID 119322066

Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-5-oxopentanoic acid (CID 2812331) is 5-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-5-oxopentanoic acid is COc1ccc(Oc2cccc(Cl)c2CNC(=O)CCCC(=O)O)cc1.
What is the InChIKey of 5-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-5-oxopentanoic acid?
The InChIKey is LKTFWKPERGWFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO5/c1-25-13-8-10-14(11-9-13)26-17-5-2-4-16(20)15(17)12-21-18(22)6-3-7-19(23)24/h2,4-5,8-11H,3,6-7,12H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 5-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-5-oxopentanoic acid?
5-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-5-oxopentanoic acid has a molecular weight of 377.82 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 2812331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).