4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid

C19H21NO5 — CID 3239297

IUPAC4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid
SMILESCOc1ccc(CC(CC(=O)O)C(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C19H21NO5/c1-24-16-7-3-13(4-8-16)11-14(12-18(21)22)19(23)20-15-5-9-17(25-2)10-6-15/h3-10,14H,11-12H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyBXTXDEWRONTIFA-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.98
Rot. Bonds8

About 4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid

4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid (PubChem CID 3239297) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid
PubChem CID3239297
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid
SMILESCOc1ccc(CC(CC(=O)O)C(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C19H21NO5/c1-24-16-7-3-13(4-8-16)11-14(12-18(21)22)19(23)20-15-5-9-17(25-2)10-6-15/h3-10,14H,11-12H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyBXTXDEWRONTIFA-UHFFFAOYSA-N
XLogP2.98
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid?
The IUPAC name of 4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid (CID 3239297) is 4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid is COc1ccc(CC(CC(=O)O)C(=O)Nc2ccc(OC)cc2)cc1.
What is the InChIKey of 4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid?
The InChIKey is BXTXDEWRONTIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-24-16-7-3-13(4-8-16)11-14(12-18(21)22)19(23)20-15-5-9-17(25-2)10-6-15/h3-10,14H,11-12H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of 4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid?
4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid has a molecular weight of 343.38 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 3239297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).