methyl 2-[(2-methoxy-2-oxoethyl)-(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-phenylphenyl)propanoate

C32H27NO5 — CID 68943123

IUPACmethyl 2-[(2-methoxy-2-oxoethyl)-(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)CN(C(=O)C#Cc1ccc2ccccc2c1)C(Cc1ccc(-c2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C32H27NO5/c1-37-31(35)22-33(30(34)19-15-23-12-16-26-10-6-7-11-28(26)20-23)29(32(36)38-2)21-24-13-17-27(18-14-24)25-8-4-3-5-9-25/h3-14,16-18,20,29H,21-22H2,1-2H3
InChIKeyJNWLUHIOGFHPKL-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.64
Rot. Bonds7

About methyl 2-[(2-methoxy-2-oxoethyl)-(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-phenylphenyl)propanoate

methyl 2-[(2-methoxy-2-oxoethyl)-(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-phenylphenyl)propanoate (PubChem CID 68943123) has the molecular formula C32H27NO5 and a molecular weight of 505.57 g/mol. Its IUPAC name is methyl 2-[(2-methoxy-2-oxoethyl)-(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-phenylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methoxy-2-oxoethyl)-(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-phenylphenyl)propanoate
PubChem CID68943123
Molecular FormulaC32H27NO5
Molecular Weight505.57 g/mol
Exact Mass505.19
IUPAC Namemethyl 2-[(2-methoxy-2-oxoethyl)-(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)CN(C(=O)C#Cc1ccc2ccccc2c1)C(Cc1ccc(-c2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C32H27NO5/c1-37-31(35)22-33(30(34)19-15-23-12-16-26-10-6-7-11-28(26)20-23)29(32(36)38-2)21-24-13-17-27(18-14-24)25-8-4-3-5-9-25/h3-14,16-18,20,29H,21-22H2,1-2H3
InChIKeyJNWLUHIOGFHPKL-UHFFFAOYSA-N
XLogP4.64
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(2-methoxy-2-oxoethyl)-(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-phenylphenyl)propanoate with MolForge

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Related Compounds

2-[carboxymethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid
CID 101104912
methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate
CID 102461690
disodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate
CID 101104911
methyl 2-[[2-(4-phenylphenyl)acetyl]-propan-2-ylamino]acetate
CID 78878003
methyl 2-[(2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynoyl)amino]acetate
CID 62952801
methyl 5-naphthalen-2-yl-2-(2-phenylethyl)pent-4-ynoate
CID 67187942
methyl (2S)-3-naphthalen-2-yl-2-(propan-2-ylamino)propanoate
CID 126517010
N-[1-[4-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]acetamide
CID 66634823
methyl (3S)-3-hydroxy-4-(4-phenylphenyl)butanoate
CID 57115964
(2S)-2-amino-3-(4-naphthalen-2-ylphenyl)propanoic acid
CID 66662980
methyl 2-[methyl(2-naphthalen-2-ylethyl)amino]acetate
CID 115233197
methyl (2R,3S)-3-hydroxy-2-(naphthalen-2-ylmethylamino)butanoate
CID 129401896

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methoxy-2-oxoethyl)-(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-phenylphenyl)propanoate?
The IUPAC name of methyl 2-[(2-methoxy-2-oxoethyl)-(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-phenylphenyl)propanoate (CID 68943123) is methyl 2-[(2-methoxy-2-oxoethyl)-(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-phenylphenyl)propanoate.
What is the SMILES notation for methyl 2-[(2-methoxy-2-oxoethyl)-(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-phenylphenyl)propanoate?
The canonical SMILES for methyl 2-[(2-methoxy-2-oxoethyl)-(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-phenylphenyl)propanoate is COC(=O)CN(C(=O)C#Cc1ccc2ccccc2c1)C(Cc1ccc(-c2ccccc2)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[(2-methoxy-2-oxoethyl)-(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-phenylphenyl)propanoate?
The InChIKey is JNWLUHIOGFHPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27NO5/c1-37-31(35)22-33(30(34)19-15-23-12-16-26-10-6-7-11-28(26)20-23)29(32(36)38-2)21-24-13-17-27(18-14-24)25-8-4-3-5-9-25/h3-14,16-18,20,29H,21-22H2,1-2H3.
What are the key properties of methyl 2-[(2-methoxy-2-oxoethyl)-(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-phenylphenyl)propanoate?
methyl 2-[(2-methoxy-2-oxoethyl)-(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-phenylphenyl)propanoate has a molecular weight of 505.57 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methoxy-2-oxoethyl)-(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 68943123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).