methyl (E)-3-(2-acetamido-3-naphthalen-2-ylphenyl)prop-2-enoate

C22H19NO3 — CID 139249331

IUPACmethyl (E)-3-(2-acetamido-3-naphthalen-2-ylphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(-c2ccc3ccccc3c2)c1NC(C)=O
InChIInChI=1S/C22H19NO3/c1-15(24)23-22-17(12-13-21(25)26-2)8-5-9-20(22)19-11-10-16-6-3-4-7-18(16)14-19/h3-14H,1-2H3,(H,23,24)/b13-12+
InChIKeyKIACQYJFCYSYRH-OUKQBFOZSA-N
MW345.40 g/mol
LogP4.65
Rot. Bonds4

About methyl (E)-3-(2-acetamido-3-naphthalen-2-ylphenyl)prop-2-enoate

methyl (E)-3-(2-acetamido-3-naphthalen-2-ylphenyl)prop-2-enoate (PubChem CID 139249331) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl (E)-3-(2-acetamido-3-naphthalen-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-acetamido-3-naphthalen-2-ylphenyl)prop-2-enoate
PubChem CID139249331
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Namemethyl (E)-3-(2-acetamido-3-naphthalen-2-ylphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(-c2ccc3ccccc3c2)c1NC(C)=O
InChIInChI=1S/C22H19NO3/c1-15(24)23-22-17(12-13-21(25)26-2)8-5-9-20(22)19-11-10-16-6-3-4-7-18(16)14-19/h3-14H,1-2H3,(H,23,24)/b13-12+
InChIKeyKIACQYJFCYSYRH-OUKQBFOZSA-N
XLogP4.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-acetamido-3-methylphenyl)prop-2-enoate
CID 57041202
N-(2-naphthalen-2-ylnaphthalen-1-yl)acetamide
CID 101477618
methyl (E)-3-(2-acetamido-3-nitrophenyl)prop-2-enoate
CID 18433472
methyl (E)-3-anthracen-2-ylprop-2-enoate
CID 87861616
(E)-N-hydroxy-3-(4-methoxy-2-naphthalen-2-ylphenyl)prop-2-enamide
CID 146207373
methyl (E)-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]prop-2-enoate
CID 44627936
methyl (E)-3-[1-(2-formylphenyl)naphthalen-2-yl]prop-2-enoate
CID 164678380
methyl (E)-3-(8-methylnaphthalen-1-yl)prop-2-enoate
CID 145265923
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
methyl 3-[3-fluoro-2-(phenoxycarbonylamino)phenyl]prop-2-enoate
CID 123900615
methyl (E)-3-[3-chloro-2-(methylamino)phenyl]prop-2-enoate
CID 125476757
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-acetamido-3-naphthalen-2-ylphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-acetamido-3-naphthalen-2-ylphenyl)prop-2-enoate (CID 139249331) is methyl (E)-3-(2-acetamido-3-naphthalen-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-acetamido-3-naphthalen-2-ylphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-acetamido-3-naphthalen-2-ylphenyl)prop-2-enoate is COC(=O)/C=C/c1cccc(-c2ccc3ccccc3c2)c1NC(C)=O.
What is the InChIKey of methyl (E)-3-(2-acetamido-3-naphthalen-2-ylphenyl)prop-2-enoate?
The InChIKey is KIACQYJFCYSYRH-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H19NO3/c1-15(24)23-22-17(12-13-21(25)26-2)8-5-9-20(22)19-11-10-16-6-3-4-7-18(16)14-19/h3-14H,1-2H3,(H,23,24)/b13-12+.
What are the key properties of methyl (E)-3-(2-acetamido-3-naphthalen-2-ylphenyl)prop-2-enoate?
methyl (E)-3-(2-acetamido-3-naphthalen-2-ylphenyl)prop-2-enoate has a molecular weight of 345.40 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-acetamido-3-naphthalen-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 139249331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).