4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate

C19H20NO5- — CID 4248992

IUPAC4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate
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)/p-1
InChIKeyBXTXDEWRONTIFA-UHFFFAOYSA-M
MW342.37 g/mol
LogP1.64
Rot. Bonds8

About 4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate

4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate (PubChem CID 4248992) has the molecular formula C19H20NO5- and a molecular weight of 342.37 g/mol. Its IUPAC name is 4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate.

Molecular Properties

Compound Name4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate
PubChem CID4248992
Molecular FormulaC19H20NO5-
Molecular Weight342.37 g/mol
Exact Mass342.13
IUPAC Name4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate
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)/p-1
InChIKeyBXTXDEWRONTIFA-UHFFFAOYSA-M
XLogP1.64
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate
CID 6936206
(3S)-4-(2-iodoanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate
CID 6967218
(3R)-4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 6940823
4-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate
CID 91928788
(3R)-4-(2,5-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 7349075
2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide
CID 19904478
(2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate
CID 6963436
(3R)-3-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoate
CID 7446194
4-[[2-(acetylsulfanylmethyl)-3-(4-methoxyphenyl)propanoyl]amino]benzenesulfonic acid
CID 15120686
(3R)-4-(2,6-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 7745730
(3R)-3-[(3,5-dimethylphenyl)methyl]-4-(4-fluoroanilino)-4-oxobutanoate
CID 7387430
(2R,3S)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-3-methyl-4-oxobutanoate
CID 6991094

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate?
The IUPAC name of 4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate (CID 4248992) is 4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate.
What is the SMILES notation for 4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate?
The canonical SMILES for 4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate 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-oxobutanoate?
The InChIKey is BXTXDEWRONTIFA-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate?
4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate has a molecular weight of 342.37 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate is sourced from PubChem (CID 4248992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).