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

C21H18O2 — CID 83953224

IUPAC(Z)-3-(4-ethylphenyl)-2-naphthalen-1-ylprop-2-enoic acid
SMILESCCc1ccc(/C=C(\C(=O)O)c2cccc3ccccc23)cc1
InChIInChI=1S/C21H18O2/c1-2-15-10-12-16(13-11-15)14-20(21(22)23)19-9-5-7-17-6-3-4-8-18(17)19/h3-14H,2H2,1H3,(H,22,23)/b20-14-
InChIKeyIGXQWYCITVASNR-ZHZULCJRSA-N
MW302.37 g/mol
LogP5.03
Rot. Bonds4

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

(Z)-3-(4-ethylphenyl)-2-naphthalen-1-ylprop-2-enoic acid (PubChem CID 83953224) has the molecular formula C21H18O2 and a molecular weight of 302.37 g/mol. Its IUPAC name is (Z)-3-(4-ethylphenyl)-2-naphthalen-1-ylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(4-ethylphenyl)-2-naphthalen-1-ylprop-2-enoic acid
PubChem CID83953224
Molecular FormulaC21H18O2
Molecular Weight302.37 g/mol
Exact Mass302.13
IUPAC Name(Z)-3-(4-ethylphenyl)-2-naphthalen-1-ylprop-2-enoic acid
SMILESCCc1ccc(/C=C(\C(=O)O)c2cccc3ccccc23)cc1
InChIInChI=1S/C21H18O2/c1-2-15-10-12-16(13-11-15)14-20(21(22)23)19-9-5-7-17-6-3-4-8-18(17)19/h3-14H,2H2,1H3,(H,22,23)/b20-14-
InChIKeyIGXQWYCITVASNR-ZHZULCJRSA-N
XLogP5.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.37
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Naphthaleneacetic Acid
CID 6862
Bexarotene
CID 82146
Dehydroabietic Acid
CID 94391
9-Anthracenecarboxylic acid
CID 2201
1-Naphthoic acid
CID 6847
Arotinoid acid
CID 5289501
3,4-Dimethylbenzoic acid
CID 12073
Benzoic acid, 2-((1,1'-biphenyl)-4-ylcarbonyl)-
CID 39302
2-Naphthoic acid
CID 7123
2,6-Naphthalenedicarboxylic acid
CID 14357
2-Naphthaleneacetic acid
CID 11393
1,4,5,8-Naphthalenetetracarboxylic acid
CID 31422

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-ethylphenyl)-2-naphthalen-1-ylprop-2-enoic acid?
The IUPAC name of (Z)-3-(4-ethylphenyl)-2-naphthalen-1-ylprop-2-enoic acid (CID 83953224) is (Z)-3-(4-ethylphenyl)-2-naphthalen-1-ylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(4-ethylphenyl)-2-naphthalen-1-ylprop-2-enoic acid?
The canonical SMILES for (Z)-3-(4-ethylphenyl)-2-naphthalen-1-ylprop-2-enoic acid is CCc1ccc(/C=C(\C(=O)O)c2cccc3ccccc23)cc1.
What is the InChIKey of (Z)-3-(4-ethylphenyl)-2-naphthalen-1-ylprop-2-enoic acid?
The InChIKey is IGXQWYCITVASNR-ZHZULCJRSA-N. The full InChI is InChI=1S/C21H18O2/c1-2-15-10-12-16(13-11-15)14-20(21(22)23)19-9-5-7-17-6-3-4-8-18(17)19/h3-14H,2H2,1H3,(H,22,23)/b20-14-.
What are the key properties of (Z)-3-(4-ethylphenyl)-2-naphthalen-1-ylprop-2-enoic acid?
(Z)-3-(4-ethylphenyl)-2-naphthalen-1-ylprop-2-enoic acid has a molecular weight of 302.37 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-ethylphenyl)-2-naphthalen-1-ylprop-2-enoic acid is sourced from PubChem (CID 83953224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).