3-ethoxy-2-hydroxy-4-prop-2-enoyloxynaphthalene-1-carboxylic acid

C16H14O6 — CID 54509278

IUPAC3-ethoxy-2-hydroxy-4-prop-2-enoyloxynaphthalene-1-carboxylic acid
SMILESC=CC(=O)Oc1c(OCC)c(O)c(C(=O)O)c2ccccc12
InChIInChI=1S/C16H14O6/c1-3-11(17)22-14-10-8-6-5-7-9(10)12(16(19)20)13(18)15(14)21-4-2/h3,5-8,18H,1,4H2,2H3,(H,19,20)
InChIKeyYHYSDBIHVQKZPP-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.73
Rot. Bonds5

About 3-ethoxy-2-hydroxy-4-prop-2-enoyloxynaphthalene-1-carboxylic acid

3-ethoxy-2-hydroxy-4-prop-2-enoyloxynaphthalene-1-carboxylic acid (PubChem CID 54509278) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is 3-ethoxy-2-hydroxy-4-prop-2-enoyloxynaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-2-hydroxy-4-prop-2-enoyloxynaphthalene-1-carboxylic acid
PubChem CID54509278
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name3-ethoxy-2-hydroxy-4-prop-2-enoyloxynaphthalene-1-carboxylic acid
SMILESC=CC(=O)Oc1c(OCC)c(O)c(C(=O)O)c2ccccc12
InChIInChI=1S/C16H14O6/c1-3-11(17)22-14-10-8-6-5-7-9(10)12(16(19)20)13(18)15(14)21-4-2/h3,5-8,18H,1,4H2,2H3,(H,19,20)
InChIKeyYHYSDBIHVQKZPP-UHFFFAOYSA-N
XLogP2.73
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,5-tetraethoxy-6-hydroxybenzoic acid
CID 87861005
2,3,4-triethoxy-5,6-dihydroxybenzoic acid
CID 87861037
5-butoxy-2,3,4-triethoxy-6-hydroxybenzoic acid
CID 87859355
(3-hydroxy-2-methyl-4-phenyldiazenylnaphthalen-1-yl) prop-2-enoate
CID 174479381
phenyl prop-2-enoate;triphenylene
CID 159225619
(3-ethoxyphenyl) prop-2-enoate
CID 54380290
2-hydroxy-3-(2-prop-2-enoyloxyethoxy)naphthalene-1-carboxylic acid
CID 22348600
(2-ethyl-4-phenoxynaphthalen-1-yl) prop-2-enoate
CID 163406937
(2-ethyl-4-methoxynaphthalen-1-yl) prop-2-enoate
CID 163406566
1-hydroxy-4-(2-prop-2-enoyloxyethyl)naphthalene-2,3-dicarboxylic acid;propyl prop-2-enoate
CID 67704213
(2-ethoxyphenyl) prop-2-enoate;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 175484421
[6-[2-(3,4-diethoxy-2-prop-2-enoyloxyphenyl)propan-2-yl]-2,3-diethoxyphenyl] prop-2-enoate
CID 67764266

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-hydroxy-4-prop-2-enoyloxynaphthalene-1-carboxylic acid?
The IUPAC name of 3-ethoxy-2-hydroxy-4-prop-2-enoyloxynaphthalene-1-carboxylic acid (CID 54509278) is 3-ethoxy-2-hydroxy-4-prop-2-enoyloxynaphthalene-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-2-hydroxy-4-prop-2-enoyloxynaphthalene-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-2-hydroxy-4-prop-2-enoyloxynaphthalene-1-carboxylic acid is C=CC(=O)Oc1c(OCC)c(O)c(C(=O)O)c2ccccc12.
What is the InChIKey of 3-ethoxy-2-hydroxy-4-prop-2-enoyloxynaphthalene-1-carboxylic acid?
The InChIKey is YHYSDBIHVQKZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6/c1-3-11(17)22-14-10-8-6-5-7-9(10)12(16(19)20)13(18)15(14)21-4-2/h3,5-8,18H,1,4H2,2H3,(H,19,20).
What are the key properties of 3-ethoxy-2-hydroxy-4-prop-2-enoyloxynaphthalene-1-carboxylic acid?
3-ethoxy-2-hydroxy-4-prop-2-enoyloxynaphthalene-1-carboxylic acid has a molecular weight of 302.28 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-hydroxy-4-prop-2-enoyloxynaphthalene-1-carboxylic acid is sourced from PubChem (CID 54509278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).