4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid

C23H23NO5 — CID 22680860

IUPAC4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid
SMILESCOc1cc(CNC(=O)CCC(=O)O)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C23H23NO5/c1-28-21-13-16(14-24-22(25)11-12-23(26)27)9-10-20(21)29-15-18-7-4-6-17-5-2-3-8-19(17)18/h2-10,13H,11-12,14-15H2,1H3,(H,24,25)(H,26,27)
InChIKeyULCWCYJYUWKQKS-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.91
Rot. Bonds9

About 4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid

4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 22680860) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid
PubChem CID22680860
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid
SMILESCOc1cc(CNC(=O)CCC(=O)O)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C23H23NO5/c1-28-21-13-16(14-24-22(25)11-12-23(26)27)9-10-20(21)29-15-18-7-4-6-17-5-2-3-8-19(17)18/h2-10,13H,11-12,14-15H2,1H3,(H,24,25)(H,26,27)
InChIKeyULCWCYJYUWKQKS-UHFFFAOYSA-N
XLogP3.91
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 20989299
4-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 22686463
4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20987225
4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-oxobutanoate
CID 9151302
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]butanamide
CID 27865842
2-(4-methoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 27865855
4-amino-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]pentanamide
CID 120559289
4-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid
CID 20992977
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893
4-[[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20989058
(3S)-2-amino-N-[2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]ethyl]-3-methylpentanamide
CID 59965556
N-[(3,4-dimethoxyphenyl)methyl]-2-(naphthalen-1-ylmethylsulfonyl)acetamide
CID 94048113

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid (CID 22680860) is 4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid is COc1cc(CNC(=O)CCC(=O)O)ccc1OCc1cccc2ccccc12.
What is the InChIKey of 4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid?
The InChIKey is ULCWCYJYUWKQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-28-21-13-16(14-24-22(25)11-12-23(26)27)9-10-20(21)29-15-18-7-4-6-17-5-2-3-8-19(17)18/h2-10,13H,11-12,14-15H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid?
4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 393.44 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 22680860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).