3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoic acid

C27H31NO3 — CID 68826339

IUPAC3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoic acid
SMILESCNc1ccc2cc(-c3cc(CC(C)C(=O)O)ccc3OCC3CCCC3)ccc2c1
InChIInChI=1S/C27H31NO3/c1-18(27(29)30)13-20-7-12-26(31-17-19-5-3-4-6-19)25(14-20)23-9-8-22-16-24(28-2)11-10-21(22)15-23/h7-12,14-16,18-19,28H,3-6,13,17H2,1-2H3,(H,29,30)
InChIKeyXFIONWZDNAXRJY-UHFFFAOYSA-N
MW417.55 g/mol
LogP6.38
Rot. Bonds8

About 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoic acid

3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoic acid (PubChem CID 68826339) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoic acid
PubChem CID68826339
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoic acid
SMILESCNc1ccc2cc(-c3cc(CC(C)C(=O)O)ccc3OCC3CCCC3)ccc2c1
InChIInChI=1S/C27H31NO3/c1-18(27(29)30)13-20-7-12-26(31-17-19-5-3-4-6-19)25(14-20)23-9-8-22-16-24(28-2)11-10-21(22)15-23/h7-12,14-16,18-19,28H,3-6,13,17H2,1-2H3,(H,29,30)
InChIKeyXFIONWZDNAXRJY-UHFFFAOYSA-N
XLogP6.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(cyclohexylmethoxy)-3-(6-hydroxynaphthalen-2-yl)phenyl]-2-methylpropanoic acid
CID 68825492
methyl 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]propanoate
CID 22559030
3-[4-(cyclohexylmethoxy)-3-(1H-indol-6-yl)phenyl]-2-methylpropanoic acid
CID 68826528
6-[5-(2-carboxyethyl)-2-(cyclohexylmethoxy)phenyl]naphthalene-2-carboxylic acid
CID 22558817
methyl 3-[3-[6-(2-chloroethoxycarbonylamino)naphthalen-2-yl]-4-(cyclopentylmethoxy)phenyl]propanoate
CID 22558618
3-[4-cyclopentyloxy-3-(1-methylindol-5-yl)phenyl]-2-methylpropanoic acid
CID 68828892
3-(3-cyclohexyl-4-methoxyphenyl)-2-methylpropanoic acid
CID 117442816
2-[2-(cyclopentylmethoxy)phenyl]naphthalene
CID 91262762
3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-isoquinolin-6-ylphenyl]-2-methylpropanoic acid
CID 68829756
3-[4-(cyclopentylmethoxy)-3-(1H-indazol-5-yl)phenyl]propanoic acid
CID 22558968
3-[3-(1H-indol-5-yl)-4-(2-phenylsulfanylethoxy)phenyl]-2-methylpropanoic acid
CID 68825360
2-[3-(1,3-benzothiazol-6-yl)-4-(cyclopentylmethoxy)phenyl]propanoic acid
CID 22558687

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoic acid (CID 68826339) is 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoic acid is CNc1ccc2cc(-c3cc(CC(C)C(=O)O)ccc3OCC3CCCC3)ccc2c1.
What is the InChIKey of 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoic acid?
The InChIKey is XFIONWZDNAXRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3/c1-18(27(29)30)13-20-7-12-26(31-17-19-5-3-4-6-19)25(14-20)23-9-8-22-16-24(28-2)11-10-21(22)15-23/h7-12,14-16,18-19,28H,3-6,13,17H2,1-2H3,(H,29,30).
What are the key properties of 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoic acid?
3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 417.55 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 68826339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).