(E)-4-(6-methoxynaphthalen-2-yl)-4-oxobut-2-enoic acid

C15H12O4 — CID 6439273

IUPAC(E)-4-(6-methoxynaphthalen-2-yl)-4-oxobut-2-enoic acid
SMILESCOc1ccc2cc(C(=O)/C=C/C(=O)O)ccc2c1
InChIInChI=1S/C15H12O4/c1-19-13-5-4-10-8-12(3-2-11(10)9-13)14(16)6-7-15(17)18/h2-9H,1H3,(H,17,18)/b7-6+
InChIKeyDEVFGGMZYONYBJ-VOTSOKGWSA-N
MW256.26 g/mol
LogP2.67
Rot. Bonds4

About (E)-4-(6-methoxynaphthalen-2-yl)-4-oxobut-2-enoic acid

(E)-4-(6-methoxynaphthalen-2-yl)-4-oxobut-2-enoic acid (PubChem CID 6439273) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is (E)-4-(6-methoxynaphthalen-2-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(6-methoxynaphthalen-2-yl)-4-oxobut-2-enoic acid
PubChem CID6439273
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Name(E)-4-(6-methoxynaphthalen-2-yl)-4-oxobut-2-enoic acid
SMILESCOc1ccc2cc(C(=O)/C=C/C(=O)O)ccc2c1
InChIInChI=1S/C15H12O4/c1-19-13-5-4-10-8-12(3-2-11(10)9-13)14(16)6-7-15(17)18/h2-9H,1H3,(H,17,18)/b7-6+
InChIKeyDEVFGGMZYONYBJ-VOTSOKGWSA-N
XLogP2.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.67
H-Bond Donors ≤ 51
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 (E)-4-(6-methoxynaphthalen-2-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(6-methoxynaphthalen-2-yl)-4-oxobut-2-enoic acid (CID 6439273) is (E)-4-(6-methoxynaphthalen-2-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(6-methoxynaphthalen-2-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(6-methoxynaphthalen-2-yl)-4-oxobut-2-enoic acid is COc1ccc2cc(C(=O)/C=C/C(=O)O)ccc2c1.
What is the InChIKey of (E)-4-(6-methoxynaphthalen-2-yl)-4-oxobut-2-enoic acid?
The InChIKey is DEVFGGMZYONYBJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H12O4/c1-19-13-5-4-10-8-12(3-2-11(10)9-13)14(16)6-7-15(17)18/h2-9H,1H3,(H,17,18)/b7-6+.
What are the key properties of (E)-4-(6-methoxynaphthalen-2-yl)-4-oxobut-2-enoic acid?
(E)-4-(6-methoxynaphthalen-2-yl)-4-oxobut-2-enoic acid has a molecular weight of 256.26 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(6-methoxynaphthalen-2-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 6439273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).