methyl 3-[4-[2-(N-methylsulfonylanilino)ethoxy]-3-naphthalen-2-ylphenyl]propanoate

C29H29NO5S — CID 68741250

IUPACmethyl 3-[4-[2-(N-methylsulfonylanilino)ethoxy]-3-naphthalen-2-ylphenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCCN(c2ccccc2)S(C)(=O)=O)c(-c2ccc3ccccc3c2)c1
InChIInChI=1S/C29H29NO5S/c1-34-29(31)17-13-22-12-16-28(27(20-22)25-15-14-23-8-6-7-9-24(23)21-25)35-19-18-30(36(2,32)33)26-10-4-3-5-11-26/h3-12,14-16,20-21H,13,17-19H2,1-2H3
InChIKeyVPBOHFZBVWNRNY-UHFFFAOYSA-N
MW503.62 g/mol
LogP5.46
Rot. Bonds10

About methyl 3-[4-[2-(N-methylsulfonylanilino)ethoxy]-3-naphthalen-2-ylphenyl]propanoate

methyl 3-[4-[2-(N-methylsulfonylanilino)ethoxy]-3-naphthalen-2-ylphenyl]propanoate (PubChem CID 68741250) has the molecular formula C29H29NO5S and a molecular weight of 503.62 g/mol. Its IUPAC name is methyl 3-[4-[2-(N-methylsulfonylanilino)ethoxy]-3-naphthalen-2-ylphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-(N-methylsulfonylanilino)ethoxy]-3-naphthalen-2-ylphenyl]propanoate
PubChem CID68741250
Molecular FormulaC29H29NO5S
Molecular Weight503.62 g/mol
Exact Mass503.18
IUPAC Namemethyl 3-[4-[2-(N-methylsulfonylanilino)ethoxy]-3-naphthalen-2-ylphenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCCN(c2ccccc2)S(C)(=O)=O)c(-c2ccc3ccccc3c2)c1
InChIInChI=1S/C29H29NO5S/c1-34-29(31)17-13-22-12-16-28(27(20-22)25-15-14-23-8-6-7-9-24(23)21-25)35-19-18-30(36(2,32)33)26-10-4-3-5-11-26/h3-12,14-16,20-21H,13,17-19H2,1-2H3
InChIKeyVPBOHFZBVWNRNY-UHFFFAOYSA-N
XLogP5.46
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[4-[(2-fluorophenyl)methoxy]-3-naphthalen-2-ylphenyl]propanoate
CID 10287758
3-(4-methoxy-3-naphthalen-2-ylphenyl)propanoic acid
CID 22559255
methyl 3-(3-chloro-4-hydroxy-5-naphthalen-2-ylphenyl)propanoate
CID 22558879
methyl 3-[3-amino-4-[2-(4-methylphenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate
CID 22558773
methyl 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]propanoate
CID 22559030
3-[4-[2-[(2-ethylphenyl)carbamothioylamino]ethoxy]-3-naphthalen-2-ylphenyl]propanoic acid
CID 87890024
methyl 3-[4-[2-(4-methylphenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate
CID 22558791
methyl 3-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]propanoate
CID 18783983
methyl 3-[4-[(4-fluorophenyl)methoxy]-3-(1H-indol-5-yl)phenyl]propanoate
CID 22559002
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
methyl 3-[3-[6-(2-chloroethoxycarbonylamino)naphthalen-2-yl]-4-(cyclopentylmethoxy)phenyl]propanoate
CID 22558618
methyl 3-[3-butoxy-4-[3-[methyl(phenylcarbamoyl)amino]phenyl]phenyl]propanoate
CID 67272128

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-(N-methylsulfonylanilino)ethoxy]-3-naphthalen-2-ylphenyl]propanoate?
The IUPAC name of methyl 3-[4-[2-(N-methylsulfonylanilino)ethoxy]-3-naphthalen-2-ylphenyl]propanoate (CID 68741250) is methyl 3-[4-[2-(N-methylsulfonylanilino)ethoxy]-3-naphthalen-2-ylphenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[2-(N-methylsulfonylanilino)ethoxy]-3-naphthalen-2-ylphenyl]propanoate?
The canonical SMILES for methyl 3-[4-[2-(N-methylsulfonylanilino)ethoxy]-3-naphthalen-2-ylphenyl]propanoate is COC(=O)CCc1ccc(OCCN(c2ccccc2)S(C)(=O)=O)c(-c2ccc3ccccc3c2)c1.
What is the InChIKey of methyl 3-[4-[2-(N-methylsulfonylanilino)ethoxy]-3-naphthalen-2-ylphenyl]propanoate?
The InChIKey is VPBOHFZBVWNRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO5S/c1-34-29(31)17-13-22-12-16-28(27(20-22)25-15-14-23-8-6-7-9-24(23)21-25)35-19-18-30(36(2,32)33)26-10-4-3-5-11-26/h3-12,14-16,20-21H,13,17-19H2,1-2H3.
What are the key properties of methyl 3-[4-[2-(N-methylsulfonylanilino)ethoxy]-3-naphthalen-2-ylphenyl]propanoate?
methyl 3-[4-[2-(N-methylsulfonylanilino)ethoxy]-3-naphthalen-2-ylphenyl]propanoate has a molecular weight of 503.62 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-(N-methylsulfonylanilino)ethoxy]-3-naphthalen-2-ylphenyl]propanoate is sourced from PubChem (CID 68741250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).