methyl 5-naphthalen-2-yl-2-(2-phenylethyl)pent-4-ynoate

C24H22O2 — CID 67187942

IUPACmethyl 5-naphthalen-2-yl-2-(2-phenylethyl)pent-4-ynoate
SMILESCOC(=O)C(CC#Cc1ccc2ccccc2c1)CCc1ccccc1
InChIInChI=1S/C24H22O2/c1-26-24(25)22(17-14-19-8-3-2-4-9-19)13-7-10-20-15-16-21-11-5-6-12-23(21)18-20/h2-6,8-9,11-12,15-16,18,22H,13-14,17H2,1H3
InChIKeyMHYZPGVGUAMYEF-UHFFFAOYSA-N
MW342.44 g/mol
LogP5.00
Rot. Bonds5

About methyl 5-naphthalen-2-yl-2-(2-phenylethyl)pent-4-ynoate

methyl 5-naphthalen-2-yl-2-(2-phenylethyl)pent-4-ynoate (PubChem CID 67187942) has the molecular formula C24H22O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is methyl 5-naphthalen-2-yl-2-(2-phenylethyl)pent-4-ynoate.

Molecular Properties

Compound Namemethyl 5-naphthalen-2-yl-2-(2-phenylethyl)pent-4-ynoate
PubChem CID67187942
Molecular FormulaC24H22O2
Molecular Weight342.44 g/mol
Exact Mass342.16
IUPAC Namemethyl 5-naphthalen-2-yl-2-(2-phenylethyl)pent-4-ynoate
SMILESCOC(=O)C(CC#Cc1ccc2ccccc2c1)CCc1ccccc1
InChIInChI=1S/C24H22O2/c1-26-24(25)22(17-14-19-8-3-2-4-9-19)13-7-10-20-15-16-21-11-5-6-12-23(21)18-20/h2-6,8-9,11-12,15-16,18,22H,13-14,17H2,1H3
InChIKeyMHYZPGVGUAMYEF-UHFFFAOYSA-N
XLogP5.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[3-(dibenzylamino)phenyl]-2-(2-phenylethyl)pent-4-ynoate
CID 67190403
4-methoxycarbonyl-2-methyl-6-phenylhexanoic acid
CID 20548321
(3R)-3-methoxycarbonyl-5-phenylpentanoic acid
CID 18652850
methyl 4-oxo-2-(2-phenylethyl)pentanoate
CID 100937736
methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate
CID 102461690
methyl 2-(ethylaminomethyl)-4-phenylbutanoate
CID 70089757
4-naphthalen-2-ylbut-3-ynoic acid
CID 162688593
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
CID 156758863
methyl 2-[(2-methoxy-2-oxoethyl)-(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-phenylphenyl)propanoate
CID 68943123

Frequently Asked Questions

What is the IUPAC name of methyl 5-naphthalen-2-yl-2-(2-phenylethyl)pent-4-ynoate?
The IUPAC name of methyl 5-naphthalen-2-yl-2-(2-phenylethyl)pent-4-ynoate (CID 67187942) is methyl 5-naphthalen-2-yl-2-(2-phenylethyl)pent-4-ynoate.
What is the SMILES notation for methyl 5-naphthalen-2-yl-2-(2-phenylethyl)pent-4-ynoate?
The canonical SMILES for methyl 5-naphthalen-2-yl-2-(2-phenylethyl)pent-4-ynoate is COC(=O)C(CC#Cc1ccc2ccccc2c1)CCc1ccccc1.
What is the InChIKey of methyl 5-naphthalen-2-yl-2-(2-phenylethyl)pent-4-ynoate?
The InChIKey is MHYZPGVGUAMYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O2/c1-26-24(25)22(17-14-19-8-3-2-4-9-19)13-7-10-20-15-16-21-11-5-6-12-23(21)18-20/h2-6,8-9,11-12,15-16,18,22H,13-14,17H2,1H3.
What are the key properties of methyl 5-naphthalen-2-yl-2-(2-phenylethyl)pent-4-ynoate?
methyl 5-naphthalen-2-yl-2-(2-phenylethyl)pent-4-ynoate has a molecular weight of 342.44 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-naphthalen-2-yl-2-(2-phenylethyl)pent-4-ynoate is sourced from PubChem (CID 67187942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).