4-[[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid

C20H22ClNO5 — CID 20989058

IUPAC4-[[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
SMILESCOc1cc(CNC(=O)CCC(=O)O)cc(Cl)c1OCc1ccccc1C
InChIInChI=1S/C20H22ClNO5/c1-13-5-3-4-6-15(13)12-27-20-16(21)9-14(10-17(20)26-2)11-22-18(23)7-8-19(24)25/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyYUDXHCBECLZWIF-UHFFFAOYSA-N
MW391.85 g/mol
LogP3.72
Rot. Bonds9

About 4-[[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid

4-[[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 20989058) has the molecular formula C20H22ClNO5 and a molecular weight of 391.85 g/mol. Its IUPAC name is 4-[[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
PubChem CID20989058
Molecular FormulaC20H22ClNO5
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC Name4-[[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
SMILESCOc1cc(CNC(=O)CCC(=O)O)cc(Cl)c1OCc1ccccc1C
InChIInChI=1S/C20H22ClNO5/c1-13-5-3-4-6-15(13)12-27-20-16(21)9-14(10-17(20)26-2)11-22-18(23)7-8-19(24)25/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyYUDXHCBECLZWIF-UHFFFAOYSA-N
XLogP3.72
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 22686463
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-cyanoacetamide
CID 20986144
4-[[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 20989299
4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 22680860
3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide
CID 119293697
3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119293696
2-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66528798
2-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]acetic acid
CID 66530272
N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3,4-dimethylaniline
CID 126122097
N-[(3,4-dimethoxyphenyl)methyl]-3-(2-methylphenyl)propanamide
CID 110755878
4-[2-[2-[(2-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 20991369
2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethanol
CID 2215596

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid (CID 20989058) is 4-[[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid is COc1cc(CNC(=O)CCC(=O)O)cc(Cl)c1OCc1ccccc1C.
What is the InChIKey of 4-[[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid?
The InChIKey is YUDXHCBECLZWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO5/c1-13-5-3-4-6-15(13)12-27-20-16(21)9-14(10-17(20)26-2)11-22-18(23)7-8-19(24)25/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 4-[[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid?
4-[[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 391.85 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 20989058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).