(2Z)-4-hydroxy-4-(2-hydroxyethylamino)-2-[(4-methoxyphenyl)methylidene]butanoic acid

C14H19NO5 — CID 141485871

IUPAC(2Z)-4-hydroxy-4-(2-hydroxyethylamino)-2-[(4-methoxyphenyl)methylidene]butanoic acid
SMILESCOc1ccc(/C=C(/CC(O)NCCO)C(=O)O)cc1
InChIInChI=1S/C14H19NO5/c1-20-12-4-2-10(3-5-12)8-11(14(18)19)9-13(17)15-6-7-16/h2-5,8,13,15-17H,6-7,9H2,1H3,(H,18,19)/b11-8-
InChIKeyPNFOUYQFVOGNNR-FLIBITNWSA-N
MW281.31 g/mol
LogP0.45
Rot. Bonds8

About (2Z)-4-hydroxy-4-(2-hydroxyethylamino)-2-[(4-methoxyphenyl)methylidene]butanoic acid

(2Z)-4-hydroxy-4-(2-hydroxyethylamino)-2-[(4-methoxyphenyl)methylidene]butanoic acid (PubChem CID 141485871) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2Z)-4-hydroxy-4-(2-hydroxyethylamino)-2-[(4-methoxyphenyl)methylidene]butanoic acid.

Molecular Properties

Compound Name(2Z)-4-hydroxy-4-(2-hydroxyethylamino)-2-[(4-methoxyphenyl)methylidene]butanoic acid
PubChem CID141485871
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(2Z)-4-hydroxy-4-(2-hydroxyethylamino)-2-[(4-methoxyphenyl)methylidene]butanoic acid
SMILESCOc1ccc(/C=C(/CC(O)NCCO)C(=O)O)cc1
InChIInChI=1S/C14H19NO5/c1-20-12-4-2-10(3-5-12)8-11(14(18)19)9-13(17)15-6-7-16/h2-5,8,13,15-17H,6-7,9H2,1H3,(H,18,19)/b11-8-
InChIKeyPNFOUYQFVOGNNR-FLIBITNWSA-N
XLogP0.45
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-4-(2-chloroanilino)-4-hydroxy-2-[(4-methoxyphenyl)methylidene]butanoic acid
CID 141320574
2-[(4-methoxyphenyl)methylidene]octanoic acid
CID 67426612
2-[(4-methoxyphenyl)methylidene]-8-methylnonanoic acid
CID 67747447
2-(2-hydroxyethylamino)-2-(4-methoxyphenyl)acetic acid
CID 82027139
(E)-2-hydroxy-3-(4-methoxyphenyl)prop-2-enoic acid
CID 11019723
3-(2-hydroxyethylamino)-4-(4-methoxyphenyl)butanoic acid
CID 82350647
methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate
CID 16664758
methyl (E)-2-[(methoxycarbonylamino)methyl]-3-(4-methoxyphenyl)prop-2-enoate
CID 102356904
(E)-4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
CID 6157099
4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
CID 4586282
2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 3653010
(2Z)-4-(cyclohexylamino)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid
CID 6522836

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-hydroxy-4-(2-hydroxyethylamino)-2-[(4-methoxyphenyl)methylidene]butanoic acid?
The IUPAC name of (2Z)-4-hydroxy-4-(2-hydroxyethylamino)-2-[(4-methoxyphenyl)methylidene]butanoic acid (CID 141485871) is (2Z)-4-hydroxy-4-(2-hydroxyethylamino)-2-[(4-methoxyphenyl)methylidene]butanoic acid.
What is the SMILES notation for (2Z)-4-hydroxy-4-(2-hydroxyethylamino)-2-[(4-methoxyphenyl)methylidene]butanoic acid?
The canonical SMILES for (2Z)-4-hydroxy-4-(2-hydroxyethylamino)-2-[(4-methoxyphenyl)methylidene]butanoic acid is COc1ccc(/C=C(/CC(O)NCCO)C(=O)O)cc1.
What is the InChIKey of (2Z)-4-hydroxy-4-(2-hydroxyethylamino)-2-[(4-methoxyphenyl)methylidene]butanoic acid?
The InChIKey is PNFOUYQFVOGNNR-FLIBITNWSA-N. The full InChI is InChI=1S/C14H19NO5/c1-20-12-4-2-10(3-5-12)8-11(14(18)19)9-13(17)15-6-7-16/h2-5,8,13,15-17H,6-7,9H2,1H3,(H,18,19)/b11-8-.
What are the key properties of (2Z)-4-hydroxy-4-(2-hydroxyethylamino)-2-[(4-methoxyphenyl)methylidene]butanoic acid?
(2Z)-4-hydroxy-4-(2-hydroxyethylamino)-2-[(4-methoxyphenyl)methylidene]butanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.45, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-hydroxy-4-(2-hydroxyethylamino)-2-[(4-methoxyphenyl)methylidene]butanoic acid is sourced from PubChem (CID 141485871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).