[4-(4-methylnaphthalen-1-yl)phenyl] 2-methylprop-2-enoate

C21H18O2 — CID 146664163

IUPAC[4-(4-methylnaphthalen-1-yl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(C)c3ccccc23)cc1
InChIInChI=1S/C21H18O2/c1-14(2)21(22)23-17-11-9-16(10-12-17)19-13-8-15(3)18-6-4-5-7-20(18)19/h4-13H,1H2,2-3H3
InChIKeyIBAACPOWGHWXAK-UHFFFAOYSA-N
MW302.37 g/mol
LogP5.30
Rot. Bonds3

About [4-(4-methylnaphthalen-1-yl)phenyl] 2-methylprop-2-enoate

[4-(4-methylnaphthalen-1-yl)phenyl] 2-methylprop-2-enoate (PubChem CID 146664163) has the molecular formula C21H18O2 and a molecular weight of 302.37 g/mol. Its IUPAC name is [4-(4-methylnaphthalen-1-yl)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(4-methylnaphthalen-1-yl)phenyl] 2-methylprop-2-enoate
PubChem CID146664163
Molecular FormulaC21H18O2
Molecular Weight302.37 g/mol
Exact Mass302.13
IUPAC Name[4-(4-methylnaphthalen-1-yl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(C)c3ccccc23)cc1
InChIInChI=1S/C21H18O2/c1-14(2)21(22)23-17-11-9-16(10-12-17)19-13-8-15(3)18-6-4-5-7-20(18)19/h4-13H,1H2,2-3H3
InChIKeyIBAACPOWGHWXAK-UHFFFAOYSA-N
XLogP5.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.37
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 135130109
[(E)-3-[4-[4-[(E)-3-(2-methylprop-2-enoyloxy)but-2-en-2-yl]oxynaphthalen-1-yl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate
CID 118881585
[3,6-dimethyl-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 140889355
(4-dibenzofuran-4-ylphenyl) 2-methylprop-2-enoate
CID 67087505
[4-[2-amino-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 163691270
[4-[4-(4-methylphenyl)-2,3-bis(trifluoromethyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118147467
[4-(3-fluoro-4-methylphenyl)phenyl] 2-methylprop-2-enoate
CID 121372601
[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane
CID 157390432
[4-[4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,5-dimethylphenyl]phenyl] 2-methylprop-2-enoate
CID 135133350
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
[4-[4-[N-[4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl] 2-methylprop-2-enoate
CID 58520075
[4-(7-fluoro-2,3-dihydro-1H-inden-4-yl)phenyl] 2-methylprop-2-enoate
CID 146188899

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylnaphthalen-1-yl)phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-(4-methylnaphthalen-1-yl)phenyl] 2-methylprop-2-enoate (CID 146664163) is [4-(4-methylnaphthalen-1-yl)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-(4-methylnaphthalen-1-yl)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-(4-methylnaphthalen-1-yl)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(C)c3ccccc23)cc1.
What is the InChIKey of [4-(4-methylnaphthalen-1-yl)phenyl] 2-methylprop-2-enoate?
The InChIKey is IBAACPOWGHWXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O2/c1-14(2)21(22)23-17-11-9-16(10-12-17)19-13-8-15(3)18-6-4-5-7-20(18)19/h4-13H,1H2,2-3H3.
What are the key properties of [4-(4-methylnaphthalen-1-yl)phenyl] 2-methylprop-2-enoate?
[4-(4-methylnaphthalen-1-yl)phenyl] 2-methylprop-2-enoate has a molecular weight of 302.37 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylnaphthalen-1-yl)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146664163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).