(Z)-3-(4-methoxycarbonylphenyl)-2-naphthalen-1-ylprop-2-enoic acid

C21H16O4 — CID 83954143

IUPAC(Z)-3-(4-methoxycarbonylphenyl)-2-naphthalen-1-ylprop-2-enoic acid
SMILESCOC(=O)c1ccc(/C=C(\C(=O)O)c2cccc3ccccc23)cc1
InChIInChI=1S/C21H16O4/c1-25-21(24)16-11-9-14(10-12-16)13-19(20(22)23)18-8-4-6-15-5-2-3-7-17(15)18/h2-13H,1H3,(H,22,23)/b19-13-
InChIKeyMHEFAJVYPJHDLZ-UYRXBGFRSA-N
MW332.36 g/mol
LogP4.25
Rot. Bonds4

About (Z)-3-(4-methoxycarbonylphenyl)-2-naphthalen-1-ylprop-2-enoic acid

(Z)-3-(4-methoxycarbonylphenyl)-2-naphthalen-1-ylprop-2-enoic acid (PubChem CID 83954143) has the molecular formula C21H16O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is (Z)-3-(4-methoxycarbonylphenyl)-2-naphthalen-1-ylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(4-methoxycarbonylphenyl)-2-naphthalen-1-ylprop-2-enoic acid
PubChem CID83954143
Molecular FormulaC21H16O4
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Name(Z)-3-(4-methoxycarbonylphenyl)-2-naphthalen-1-ylprop-2-enoic acid
SMILESCOC(=O)c1ccc(/C=C(\C(=O)O)c2cccc3ccccc23)cc1
InChIInChI=1S/C21H16O4/c1-25-21(24)16-11-9-14(10-12-16)13-19(20(22)23)18-8-4-6-15-5-2-3-7-17(15)18/h2-13H,1H3,(H,22,23)/b19-13-
InChIKeyMHEFAJVYPJHDLZ-UYRXBGFRSA-N
XLogP4.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-methoxycarbonylphenyl)-2-naphthalen-1-ylprop-2-enoic acid?
The IUPAC name of (Z)-3-(4-methoxycarbonylphenyl)-2-naphthalen-1-ylprop-2-enoic acid (CID 83954143) is (Z)-3-(4-methoxycarbonylphenyl)-2-naphthalen-1-ylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(4-methoxycarbonylphenyl)-2-naphthalen-1-ylprop-2-enoic acid?
The canonical SMILES for (Z)-3-(4-methoxycarbonylphenyl)-2-naphthalen-1-ylprop-2-enoic acid is COC(=O)c1ccc(/C=C(\C(=O)O)c2cccc3ccccc23)cc1.
What is the InChIKey of (Z)-3-(4-methoxycarbonylphenyl)-2-naphthalen-1-ylprop-2-enoic acid?
The InChIKey is MHEFAJVYPJHDLZ-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H16O4/c1-25-21(24)16-11-9-14(10-12-16)13-19(20(22)23)18-8-4-6-15-5-2-3-7-17(15)18/h2-13H,1H3,(H,22,23)/b19-13-.
What are the key properties of (Z)-3-(4-methoxycarbonylphenyl)-2-naphthalen-1-ylprop-2-enoic acid?
(Z)-3-(4-methoxycarbonylphenyl)-2-naphthalen-1-ylprop-2-enoic acid has a molecular weight of 332.36 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-methoxycarbonylphenyl)-2-naphthalen-1-ylprop-2-enoic acid is sourced from PubChem (CID 83954143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).