2-(7-hydroxynaphthalen-1-yl)-3-methoxyprop-2-enoic acid

C14H12O4 — CID 54443901

IUPAC2-(7-hydroxynaphthalen-1-yl)-3-methoxyprop-2-enoic acid
SMILESCOC=C(C(=O)O)c1cccc2ccc(O)cc12
InChIInChI=1S/C14H12O4/c1-18-8-13(14(16)17)11-4-2-3-9-5-6-10(15)7-12(9)11/h2-8,15H,1H3,(H,16,17)
InChIKeyWQCJRTPGWLHMOX-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.62
Rot. Bonds3

About 2-(7-hydroxynaphthalen-1-yl)-3-methoxyprop-2-enoic acid

2-(7-hydroxynaphthalen-1-yl)-3-methoxyprop-2-enoic acid (PubChem CID 54443901) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-(7-hydroxynaphthalen-1-yl)-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name2-(7-hydroxynaphthalen-1-yl)-3-methoxyprop-2-enoic acid
PubChem CID54443901
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name2-(7-hydroxynaphthalen-1-yl)-3-methoxyprop-2-enoic acid
SMILESCOC=C(C(=O)O)c1cccc2ccc(O)cc12
InChIInChI=1S/C14H12O4/c1-18-8-13(14(16)17)11-4-2-3-9-5-6-10(15)7-12(9)11/h2-8,15H,1H3,(H,16,17)
InChIKeyWQCJRTPGWLHMOX-UHFFFAOYSA-N
XLogP2.62
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(7-hydroxynaphthalen-1-yl)-3-methoxyprop-2-enoic acid
CID 67636725
(E)-2-[7-(4,6-dimethoxypyrimidin-2-yl)oxynaphthalen-1-yl]-3-methoxyprop-2-enoic acid
CID 67643765
3-[(Z)-1-carboxy-2-methoxyethenyl]-2-hydroxybenzoic acid
CID 173202004
(E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 70149297
methyl 3-methoxy-2-naphthalen-1-ylprop-2-enoate
CID 57075393
(E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoic acid
CID 22849200
3-methoxy-2-(2-phenylmethoxyphenyl)prop-2-enoic acid
CID 54476802
methyl 2-(3-hydroxyphenyl)-3-methoxyprop-2-enoate
CID 54308032
2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoic acid
CID 70362962
(E)-3-methoxy-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]prop-2-enoic acid
CID 150400512
(E)-3-hydroxy-2-naphthalen-1-ylprop-2-enoic acid
CID 70525450
(7-hydroxynaphthalen-1-yl) acetate
CID 130034551

Frequently Asked Questions

What is the IUPAC name of 2-(7-hydroxynaphthalen-1-yl)-3-methoxyprop-2-enoic acid?
The IUPAC name of 2-(7-hydroxynaphthalen-1-yl)-3-methoxyprop-2-enoic acid (CID 54443901) is 2-(7-hydroxynaphthalen-1-yl)-3-methoxyprop-2-enoic acid.
What is the SMILES notation for 2-(7-hydroxynaphthalen-1-yl)-3-methoxyprop-2-enoic acid?
The canonical SMILES for 2-(7-hydroxynaphthalen-1-yl)-3-methoxyprop-2-enoic acid is COC=C(C(=O)O)c1cccc2ccc(O)cc12.
What is the InChIKey of 2-(7-hydroxynaphthalen-1-yl)-3-methoxyprop-2-enoic acid?
The InChIKey is WQCJRTPGWLHMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c1-18-8-13(14(16)17)11-4-2-3-9-5-6-10(15)7-12(9)11/h2-8,15H,1H3,(H,16,17).
What are the key properties of 2-(7-hydroxynaphthalen-1-yl)-3-methoxyprop-2-enoic acid?
2-(7-hydroxynaphthalen-1-yl)-3-methoxyprop-2-enoic acid has a molecular weight of 244.25 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hydroxynaphthalen-1-yl)-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 54443901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).