methyl 2-oxo-1-(2-phenylprop-2-enyl)naphthalene-1-carboxylate

C21H18O3 — CID 135069375

IUPACmethyl 2-oxo-1-(2-phenylprop-2-enyl)naphthalene-1-carboxylate
SMILESC=C(CC1(C(=O)OC)C(=O)C=Cc2ccccc21)c1ccccc1
InChIInChI=1S/C21H18O3/c1-15(16-8-4-3-5-9-16)14-21(20(23)24-2)18-11-7-6-10-17(18)12-13-19(21)22/h3-13H,1,14H2,2H3
InChIKeyZYFKXCHVSMFMOT-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.80
Rot. Bonds4

About methyl 2-oxo-1-(2-phenylprop-2-enyl)naphthalene-1-carboxylate

methyl 2-oxo-1-(2-phenylprop-2-enyl)naphthalene-1-carboxylate (PubChem CID 135069375) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 2-oxo-1-(2-phenylprop-2-enyl)naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-1-(2-phenylprop-2-enyl)naphthalene-1-carboxylate
PubChem CID135069375
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Namemethyl 2-oxo-1-(2-phenylprop-2-enyl)naphthalene-1-carboxylate
SMILESC=C(CC1(C(=O)OC)C(=O)C=Cc2ccccc21)c1ccccc1
InChIInChI=1S/C21H18O3/c1-15(16-8-4-3-5-9-16)14-21(20(23)24-2)18-11-7-6-10-17(18)12-13-19(21)22/h3-13H,1,14H2,2H3
InChIKeyZYFKXCHVSMFMOT-UHFFFAOYSA-N
XLogP3.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-oxo-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]naphthalene-1-carboxylate
CID 102130653
methyl (1R)-1-bromo-2-oxo-6-phenylnaphthalene-1-carboxylate
CID 138979733
2-(1-methoxyinden-1-yl)acetic acid
CID 13445754
methyl (1R)-1-chloro-2-oxo-6-(2-phenylethyl)naphthalene-1-carboxylate
CID 132568456
3-phenylbut-3-enoic acid
CID 10702134
methyl 2-hydroxy-2-methyl-4-phenylpent-4-enoate
CID 102353733
methyl 2-(2-phenylprop-2-enylamino)propanoate
CID 115328198
2-hydroxy-2-(2-phenylprop-2-enyl)indene-1,3-dione
CID 10356191
methyl (1R)-1,7-dibromo-2-oxonaphthalene-1-carboxylate
CID 138979900
2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylic acid
CID 134096624
1-(2-methoxyphenyl)-3-phenylbut-3-en-1-one
CID 67489510
methyl 2-benzoyloxirane-2-carboxylate
CID 14685242

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-1-(2-phenylprop-2-enyl)naphthalene-1-carboxylate?
The IUPAC name of methyl 2-oxo-1-(2-phenylprop-2-enyl)naphthalene-1-carboxylate (CID 135069375) is methyl 2-oxo-1-(2-phenylprop-2-enyl)naphthalene-1-carboxylate.
What is the SMILES notation for methyl 2-oxo-1-(2-phenylprop-2-enyl)naphthalene-1-carboxylate?
The canonical SMILES for methyl 2-oxo-1-(2-phenylprop-2-enyl)naphthalene-1-carboxylate is C=C(CC1(C(=O)OC)C(=O)C=Cc2ccccc21)c1ccccc1.
What is the InChIKey of methyl 2-oxo-1-(2-phenylprop-2-enyl)naphthalene-1-carboxylate?
The InChIKey is ZYFKXCHVSMFMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3/c1-15(16-8-4-3-5-9-16)14-21(20(23)24-2)18-11-7-6-10-17(18)12-13-19(21)22/h3-13H,1,14H2,2H3.
What are the key properties of methyl 2-oxo-1-(2-phenylprop-2-enyl)naphthalene-1-carboxylate?
methyl 2-oxo-1-(2-phenylprop-2-enyl)naphthalene-1-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-1-(2-phenylprop-2-enyl)naphthalene-1-carboxylate is sourced from PubChem (CID 135069375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).