methyl (E)-3-[1-(2-formylphenyl)naphthalen-2-yl]prop-2-enoate

C21H16O3 — CID 164678380

IUPACmethyl (E)-3-[1-(2-formylphenyl)naphthalen-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2ccccc2c1-c1ccccc1C=O
InChIInChI=1S/C21H16O3/c1-24-20(23)13-12-16-11-10-15-6-2-4-8-18(15)21(16)19-9-5-3-7-17(19)14-22/h2-14H,1H3/b13-12+
InChIKeyQPDJUXJOLZCOFM-OUKQBFOZSA-N
MW316.36 g/mol
LogP4.51
Rot. Bonds4

About methyl (E)-3-[1-(2-formylphenyl)naphthalen-2-yl]prop-2-enoate

methyl (E)-3-[1-(2-formylphenyl)naphthalen-2-yl]prop-2-enoate (PubChem CID 164678380) has the molecular formula C21H16O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl (E)-3-[1-(2-formylphenyl)naphthalen-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-(2-formylphenyl)naphthalen-2-yl]prop-2-enoate
PubChem CID164678380
Molecular FormulaC21H16O3
Molecular Weight316.36 g/mol
Exact Mass316.11
IUPAC Namemethyl (E)-3-[1-(2-formylphenyl)naphthalen-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2ccccc2c1-c1ccccc1C=O
InChIInChI=1S/C21H16O3/c1-24-20(23)13-12-16-11-10-15-6-2-4-8-18(15)21(16)19-9-5-3-7-17(19)14-22/h2-14H,1H3/b13-12+
InChIKeyQPDJUXJOLZCOFM-OUKQBFOZSA-N
XLogP4.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
CID 122514319
ethane;2-[10-(2-formylphenyl)anthracen-9-yl]benzaldehyde
CID 143224039
methyl (E)-3-[4-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]pentyl]naphthalen-1-yl]prop-2-enoate
CID 15467784
methyl (E)-3-(2-acetamido-3-naphthalen-2-ylphenyl)prop-2-enoate
CID 139249331
methyl 3-(5-naphthalen-1-ylfuran-2-yl)prop-2-enoate
CID 71445900
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate
CID 119094981
methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]naphthalene-1-carboxylate
CID 71812562
methyl (E)-3-[2-[(2-aminoacetyl)amino]phenyl]prop-2-enoate
CID 70253716
ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 91121602
2-methoxy-3-naphthalen-1-ylbenzaldehyde
CID 10879893

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-(2-formylphenyl)naphthalen-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-(2-formylphenyl)naphthalen-2-yl]prop-2-enoate (CID 164678380) is methyl (E)-3-[1-(2-formylphenyl)naphthalen-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-(2-formylphenyl)naphthalen-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-(2-formylphenyl)naphthalen-2-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2ccccc2c1-c1ccccc1C=O.
What is the InChIKey of methyl (E)-3-[1-(2-formylphenyl)naphthalen-2-yl]prop-2-enoate?
The InChIKey is QPDJUXJOLZCOFM-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H16O3/c1-24-20(23)13-12-16-11-10-15-6-2-4-8-18(15)21(16)19-9-5-3-7-17(19)14-22/h2-14H,1H3/b13-12+.
What are the key properties of methyl (E)-3-[1-(2-formylphenyl)naphthalen-2-yl]prop-2-enoate?
methyl (E)-3-[1-(2-formylphenyl)naphthalen-2-yl]prop-2-enoate has a molecular weight of 316.36 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-(2-formylphenyl)naphthalen-2-yl]prop-2-enoate is sourced from PubChem (CID 164678380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).