3-methoxy-3-[7-(phenoxymethyl)naphthalen-1-yl]prop-2-enoic acid

C21H18O4 — CID 67734587

IUPAC3-methoxy-3-[7-(phenoxymethyl)naphthalen-1-yl]prop-2-enoic acid
SMILESCOC(=CC(=O)O)c1cccc2ccc(COc3ccccc3)cc12
InChIInChI=1S/C21H18O4/c1-24-20(13-21(22)23)18-9-5-6-16-11-10-15(12-19(16)18)14-25-17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,22,23)
InChIKeyBHZACLJNEXMICU-UHFFFAOYSA-N
MW334.37 g/mol
LogP4.49
Rot. Bonds6

About 3-methoxy-3-[7-(phenoxymethyl)naphthalen-1-yl]prop-2-enoic acid

3-methoxy-3-[7-(phenoxymethyl)naphthalen-1-yl]prop-2-enoic acid (PubChem CID 67734587) has the molecular formula C21H18O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is 3-methoxy-3-[7-(phenoxymethyl)naphthalen-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-methoxy-3-[7-(phenoxymethyl)naphthalen-1-yl]prop-2-enoic acid
PubChem CID67734587
Molecular FormulaC21H18O4
Molecular Weight334.37 g/mol
Exact Mass334.12
IUPAC Name3-methoxy-3-[7-(phenoxymethyl)naphthalen-1-yl]prop-2-enoic acid
SMILESCOC(=CC(=O)O)c1cccc2ccc(COc3ccccc3)cc12
InChIInChI=1S/C21H18O4/c1-24-20(13-21(22)23)18-9-5-6-16-11-10-15(12-19(16)18)14-25-17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,22,23)
InChIKeyBHZACLJNEXMICU-UHFFFAOYSA-N
XLogP4.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 54.49
H-Bond Donors ≤ 51
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

methyl 2-oxo-2-(7-phenylmethoxynaphthalen-1-yl)acetate
CID 67636313
methyl acetate;[4-(naphthalen-2-ylmethoxy)phenyl]-phenylmethanone
CID 172781894
methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate
CID 14857839
methyl 2-amino-4-(phenoxymethyl)benzoate;hydrochloride
CID 68962145
[4-(naphthalen-2-ylmethoxy)phenyl]-phenylmethanone
CID 18956599
(E)-3-(3-phenylmethoxyphenyl)but-2-enoic acid
CID 68732642
2-chloro-5-(phenoxymethyl)benzoic acid
CID 117221772
3,5-bis(naphthalen-2-ylmethoxy)benzoic acid
CID 170676127
2-bromo-4-(phenoxymethyl)benzoic acid
CID 117220284
2-bromo-5-(phenoxymethyl)benzoic acid
CID 117221773
methyl 7-methoxy-6-phenylmethoxynaphthalene-1-carboxylate
CID 151132747
2-[2-(naphthalen-2-ylmethoxy)phenyl]-2-oxoacetic acid
CID 19004454

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-[7-(phenoxymethyl)naphthalen-1-yl]prop-2-enoic acid?
The IUPAC name of 3-methoxy-3-[7-(phenoxymethyl)naphthalen-1-yl]prop-2-enoic acid (CID 67734587) is 3-methoxy-3-[7-(phenoxymethyl)naphthalen-1-yl]prop-2-enoic acid.
What is the SMILES notation for 3-methoxy-3-[7-(phenoxymethyl)naphthalen-1-yl]prop-2-enoic acid?
The canonical SMILES for 3-methoxy-3-[7-(phenoxymethyl)naphthalen-1-yl]prop-2-enoic acid is COC(=CC(=O)O)c1cccc2ccc(COc3ccccc3)cc12.
What is the InChIKey of 3-methoxy-3-[7-(phenoxymethyl)naphthalen-1-yl]prop-2-enoic acid?
The InChIKey is BHZACLJNEXMICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4/c1-24-20(13-21(22)23)18-9-5-6-16-11-10-15(12-19(16)18)14-25-17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,22,23).
What are the key properties of 3-methoxy-3-[7-(phenoxymethyl)naphthalen-1-yl]prop-2-enoic acid?
3-methoxy-3-[7-(phenoxymethyl)naphthalen-1-yl]prop-2-enoic acid has a molecular weight of 334.37 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-[7-(phenoxymethyl)naphthalen-1-yl]prop-2-enoic acid is sourced from PubChem (CID 67734587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).