methyl 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]propanoate

C27H31NO3 — CID 22559030

IUPACmethyl 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]propanoate
SMILESCNc1ccc2cc(-c3cc(CCC(=O)OC)ccc3OCC3CCCC3)ccc2c1
InChIInChI=1S/C27H31NO3/c1-28-24-12-11-21-16-23(10-9-22(21)17-24)25-15-19(8-14-27(29)30-2)7-13-26(25)31-18-20-5-3-4-6-20/h7,9-13,15-17,20,28H,3-6,8,14,18H2,1-2H3
InChIKeyUYNHOWWCOFJBFI-UHFFFAOYSA-N
MW417.55 g/mol
LogP6.22
Rot. Bonds8

About methyl 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]propanoate

methyl 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]propanoate (PubChem CID 22559030) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is methyl 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]propanoate
PubChem CID22559030
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Namemethyl 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]propanoate
SMILESCNc1ccc2cc(-c3cc(CCC(=O)OC)ccc3OCC3CCCC3)ccc2c1
InChIInChI=1S/C27H31NO3/c1-28-24-12-11-21-16-23(10-9-22(21)17-24)25-15-19(8-14-27(29)30-2)7-13-26(25)31-18-20-5-3-4-6-20/h7,9-13,15-17,20,28H,3-6,8,14,18H2,1-2H3
InChIKeyUYNHOWWCOFJBFI-UHFFFAOYSA-N
XLogP6.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[3-[6-(2-chloroethoxycarbonylamino)naphthalen-2-yl]-4-(cyclopentylmethoxy)phenyl]propanoate
CID 22558618
3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoic acid
CID 68826339
6-[5-(2-carboxyethyl)-2-(cyclohexylmethoxy)phenyl]naphthalene-2-carboxylic acid
CID 22558817
3-[4-(cyclopentylmethoxy)-3-(1H-indazol-5-yl)phenyl]propanoic acid
CID 22558968
3-[4-(cyclohexylmethoxy)-3-(6-hydroxynaphthalen-2-yl)phenyl]-2-methylpropanoic acid
CID 68825492
methyl 3-[4-[(2-fluorophenyl)methoxy]-3-naphthalen-2-ylphenyl]propanoate
CID 10287758
methyl 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-(1H-indol-5-yl)phenyl]propanoate
CID 22558753
3-[4-(cyclopentylmethoxy)-3-[7-[2-(2-hydroxyacetyl)pyrrol-2-yl]naphthalen-2-yl]phenyl]propanoic acid
CID 90891528
methyl 3-[3-amino-4-(cyclohexylmethoxy)-5-phenylphenyl]propanoate
CID 22616595
methyl 3-[4-[2-(N-methylsulfonylanilino)ethoxy]-3-naphthalen-2-ylphenyl]propanoate
CID 68741250
5-[5-(2-carboxyethyl)-2-(cyclopentylmethoxy)phenyl]-1,2-dimethylindole-3-carboxylic acid
CID 142701721
ethyl 3-[4-(cyclopentylmethoxy)-3-(2-imino-3-methyl-1,3-benzothiazol-6-yl)phenyl]propanoate
CID 22558731

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]propanoate (CID 22559030) is methyl 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]propanoate is CNc1ccc2cc(-c3cc(CCC(=O)OC)ccc3OCC3CCCC3)ccc2c1.
What is the InChIKey of methyl 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]propanoate?
The InChIKey is UYNHOWWCOFJBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3/c1-28-24-12-11-21-16-23(10-9-22(21)17-24)25-15-19(8-14-27(29)30-2)7-13-26(25)31-18-20-5-3-4-6-20/h7,9-13,15-17,20,28H,3-6,8,14,18H2,1-2H3.
What are the key properties of methyl 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]propanoate?
methyl 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]propanoate has a molecular weight of 417.55 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]propanoate is sourced from PubChem (CID 22559030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).