methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate

C27H21NO3 — CID 102461690

IUPACmethyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate
SMILESCOC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C#Cc1ccc2ccccc2c1
InChIInChI=1S/C27H21NO3/c1-31-27(30)25(18-20-11-14-22-7-3-5-9-24(22)17-20)28-26(29)15-12-19-10-13-21-6-2-4-8-23(21)16-19/h2-11,13-14,16-17,25H,18H2,1H3,(H,28,29)
InChIKeyLMUNVDFQFWRWNA-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.24
Rot. Bonds4

About methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate

methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate (PubChem CID 102461690) has the molecular formula C27H21NO3 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate
PubChem CID102461690
Molecular FormulaC27H21NO3
Molecular Weight407.47 g/mol
Exact Mass407.15
IUPAC Namemethyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate
SMILESCOC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C#Cc1ccc2ccccc2c1
InChIInChI=1S/C27H21NO3/c1-31-27(30)25(18-20-11-14-22-7-3-5-9-24(22)17-20)28-26(29)15-12-19-10-13-21-6-2-4-8-23(21)16-19/h2-11,13-14,16-17,25H,18H2,1H3,(H,28,29)
InChIKeyLMUNVDFQFWRWNA-UHFFFAOYSA-N
XLogP4.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate?
The IUPAC name of methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate (CID 102461690) is methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate.
What is the SMILES notation for methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate?
The canonical SMILES for methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate is COC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C#Cc1ccc2ccccc2c1.
What is the InChIKey of methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate?
The InChIKey is LMUNVDFQFWRWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO3/c1-31-27(30)25(18-20-11-14-22-7-3-5-9-24(22)17-20)28-26(29)15-12-19-10-13-21-6-2-4-8-23(21)16-19/h2-11,13-14,16-17,25H,18H2,1H3,(H,28,29).
What are the key properties of methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate?
methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate has a molecular weight of 407.47 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate is sourced from PubChem (CID 102461690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).