(E)-4-oxo-4-(4-propoxynaphthalen-1-yl)but-2-enoic acid

C17H16O4 — CID 82264718

IUPAC(E)-4-oxo-4-(4-propoxynaphthalen-1-yl)but-2-enoic acid
SMILESCCCOc1ccc(C(=O)/C=C/C(=O)O)c2ccccc12
InChIInChI=1S/C17H16O4/c1-2-11-21-16-9-7-13(15(18)8-10-17(19)20)12-5-3-4-6-14(12)16/h3-10H,2,11H2,1H3,(H,19,20)/b10-8+
InChIKeyJHGKUVMKBBWYGJ-CSKARUKUSA-N
MW284.31 g/mol
LogP3.45
Rot. Bonds6

About (E)-4-oxo-4-(4-propoxynaphthalen-1-yl)but-2-enoic acid

(E)-4-oxo-4-(4-propoxynaphthalen-1-yl)but-2-enoic acid (PubChem CID 82264718) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is (E)-4-oxo-4-(4-propoxynaphthalen-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(4-propoxynaphthalen-1-yl)but-2-enoic acid
PubChem CID82264718
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name(E)-4-oxo-4-(4-propoxynaphthalen-1-yl)but-2-enoic acid
SMILESCCCOc1ccc(C(=O)/C=C/C(=O)O)c2ccccc12
InChIInChI=1S/C17H16O4/c1-2-11-21-16-9-7-13(15(18)8-10-17(19)20)12-5-3-4-6-14(12)16/h3-10H,2,11H2,1H3,(H,19,20)/b10-8+
InChIKeyJHGKUVMKBBWYGJ-CSKARUKUSA-N
XLogP3.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.45
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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Related Compounds

(E)-4-oxo-4-(5-phenoxy-2-propoxyphenyl)but-2-enoic acid
CID 82267193
(E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoic acid
CID 82053552
(E)-4-(4-chloro-2,5-dipropoxyphenyl)-4-oxobut-2-enoic acid
CID 82551618
(E)-4-(8-methoxyquinolin-5-yl)-4-oxobut-2-enoic acid
CID 93193155
methyl (E)-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enoate
CID 82550322
1-(2,3,4-tripropoxyphenyl)ethanone
CID 93191480
1,4-dibutoxynaphthalene
CID 22016411
(4-ethoxynaphthalene-1-carbonyl) 4-ethoxynaphthalene-1-carboxylate
CID 88736257
2-(4-propanoylnaphthalen-1-yl)oxyacetic acid
CID 154198459
dimethyl-[3-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]naphthalen-1-yl]oxypropyl]azanium chloride
CID 110177190
propan-2-yl 2-(4-propoxynaphthalen-1-yl)acetate
CID 82553526
(E)-4-(2-ethoxy-5-propan-2-ylphenyl)-4-oxobut-2-enoic acid
CID 82053981

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(4-propoxynaphthalen-1-yl)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(4-propoxynaphthalen-1-yl)but-2-enoic acid (CID 82264718) is (E)-4-oxo-4-(4-propoxynaphthalen-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(4-propoxynaphthalen-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(4-propoxynaphthalen-1-yl)but-2-enoic acid is CCCOc1ccc(C(=O)/C=C/C(=O)O)c2ccccc12.
What is the InChIKey of (E)-4-oxo-4-(4-propoxynaphthalen-1-yl)but-2-enoic acid?
The InChIKey is JHGKUVMKBBWYGJ-CSKARUKUSA-N. The full InChI is InChI=1S/C17H16O4/c1-2-11-21-16-9-7-13(15(18)8-10-17(19)20)12-5-3-4-6-14(12)16/h3-10H,2,11H2,1H3,(H,19,20)/b10-8+.
What are the key properties of (E)-4-oxo-4-(4-propoxynaphthalen-1-yl)but-2-enoic acid?
(E)-4-oxo-4-(4-propoxynaphthalen-1-yl)but-2-enoic acid has a molecular weight of 284.31 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(4-propoxynaphthalen-1-yl)but-2-enoic acid is sourced from PubChem (CID 82264718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).