(2E)-2-[(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)methylidene]butanoic acid

C19H22O4 — CID 10425787

IUPAC(2E)-2-[(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)methylidene]butanoic acid
SMILESCCCc1cccc2c(/C=C(\CC)C(=O)O)cc(OC)c(O)c12
InChIInChI=1S/C19H22O4/c1-4-7-13-8-6-9-15-14(10-12(5-2)19(21)22)11-16(23-3)18(20)17(13)15/h6,8-11,20H,4-5,7H2,1-3H3,(H,21,22)/b12-10+
InChIKeyHRHMCJLAHLOHRU-ZRDIBKRKSA-N
MW314.38 g/mol
LogP4.38
Rot. Bonds6

About (2E)-2-[(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)methylidene]butanoic acid

(2E)-2-[(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)methylidene]butanoic acid (PubChem CID 10425787) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is (2E)-2-[(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-2-[(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)methylidene]butanoic acid
PubChem CID10425787
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name(2E)-2-[(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)methylidene]butanoic acid
SMILESCCCc1cccc2c(/C=C(\CC)C(=O)O)cc(OC)c(O)c12
InChIInChI=1S/C19H22O4/c1-4-7-13-8-6-9-15-14(10-12(5-2)19(21)22)11-16(23-3)18(20)17(13)15/h6,8-11,20H,4-5,7H2,1-3H3,(H,21,22)/b12-10+
InChIKeyHRHMCJLAHLOHRU-ZRDIBKRKSA-N
XLogP4.38
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)methylidene]butanoic acid?
The IUPAC name of (2E)-2-[(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)methylidene]butanoic acid (CID 10425787) is (2E)-2-[(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)methylidene]butanoic acid.
What is the SMILES notation for (2E)-2-[(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)methylidene]butanoic acid?
The canonical SMILES for (2E)-2-[(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)methylidene]butanoic acid is CCCc1cccc2c(/C=C(\CC)C(=O)O)cc(OC)c(O)c12.
What is the InChIKey of (2E)-2-[(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)methylidene]butanoic acid?
The InChIKey is HRHMCJLAHLOHRU-ZRDIBKRKSA-N. The full InChI is InChI=1S/C19H22O4/c1-4-7-13-8-6-9-15-14(10-12(5-2)19(21)22)11-16(23-3)18(20)17(13)15/h6,8-11,20H,4-5,7H2,1-3H3,(H,21,22)/b12-10+.
What are the key properties of (2E)-2-[(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)methylidene]butanoic acid?
(2E)-2-[(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)methylidene]butanoic acid has a molecular weight of 314.38 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)methylidene]butanoic acid is sourced from PubChem (CID 10425787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).