6-[5-(2-carboxyethyl)-2-(cyclohexylmethoxy)phenyl]naphthalene-2-carboxylic acid

C27H28O5 — CID 22558817

IUPAC6-[5-(2-carboxyethyl)-2-(cyclohexylmethoxy)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)CCc1ccc(OCC2CCCCC2)c(-c2ccc3cc(C(=O)O)ccc3c2)c1
InChIInChI=1S/C27H28O5/c28-26(29)13-7-18-6-12-25(32-17-19-4-2-1-3-5-19)24(14-18)22-10-8-21-16-23(27(30)31)11-9-20(21)15-22/h6,8-12,14-16,19H,1-5,7,13,17H2,(H,28,29)(H,30,31)
InChIKeyQVPKJWDIVIXYIY-UHFFFAOYSA-N
MW432.52 g/mol
LogP6.18
Rot. Bonds8

About 6-[5-(2-carboxyethyl)-2-(cyclohexylmethoxy)phenyl]naphthalene-2-carboxylic acid

6-[5-(2-carboxyethyl)-2-(cyclohexylmethoxy)phenyl]naphthalene-2-carboxylic acid (PubChem CID 22558817) has the molecular formula C27H28O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is 6-[5-(2-carboxyethyl)-2-(cyclohexylmethoxy)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[5-(2-carboxyethyl)-2-(cyclohexylmethoxy)phenyl]naphthalene-2-carboxylic acid
PubChem CID22558817
Molecular FormulaC27H28O5
Molecular Weight432.52 g/mol
Exact Mass432.19
IUPAC Name6-[5-(2-carboxyethyl)-2-(cyclohexylmethoxy)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)CCc1ccc(OCC2CCCCC2)c(-c2ccc3cc(C(=O)O)ccc3c2)c1
InChIInChI=1S/C27H28O5/c28-26(29)13-7-18-6-12-25(32-17-19-4-2-1-3-5-19)24(14-18)22-10-8-21-16-23(27(30)31)11-9-20(21)15-22/h6,8-12,14-16,19H,1-5,7,13,17H2,(H,28,29)(H,30,31)
InChIKeyQVPKJWDIVIXYIY-UHFFFAOYSA-N
XLogP6.18
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(cyclopentylmethoxy)-3-(1H-indazol-5-yl)phenyl]propanoic acid
CID 22558968
methyl 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]propanoate
CID 22559030
5-[5-(2-carboxyethyl)-2-(cyclopentylmethoxy)phenyl]-1,2-dimethylindole-3-carboxylic acid
CID 142701721
3-[4-(cyclopentylmethoxy)-3-[7-[2-(2-hydroxyacetyl)pyrrol-2-yl]naphthalen-2-yl]phenyl]propanoic acid
CID 90891528
3-[4-(cyclohexylmethoxy)-3-(6-hydroxynaphthalen-2-yl)phenyl]-2-methylpropanoic acid
CID 68825492
3-[4-cycloheptyloxy-3-(1H-indol-5-yl)phenyl]propanoic acid
CID 22558657
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
3-(4-methoxy-3-naphthalen-2-ylphenyl)propanoic acid
CID 22559255
3-[4-(cyclohexylmethoxy)-3-(1H-indol-6-yl)phenyl]-2-methylpropanoic acid
CID 68826528
3,4-bis(cyclopropylmethoxy)benzoic acid
CID 102594223
4-amino-3-(cyclopentylmethoxy)benzoic acid
CID 61344123

Frequently Asked Questions

What is the IUPAC name of 6-[5-(2-carboxyethyl)-2-(cyclohexylmethoxy)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[5-(2-carboxyethyl)-2-(cyclohexylmethoxy)phenyl]naphthalene-2-carboxylic acid (CID 22558817) is 6-[5-(2-carboxyethyl)-2-(cyclohexylmethoxy)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[5-(2-carboxyethyl)-2-(cyclohexylmethoxy)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[5-(2-carboxyethyl)-2-(cyclohexylmethoxy)phenyl]naphthalene-2-carboxylic acid is O=C(O)CCc1ccc(OCC2CCCCC2)c(-c2ccc3cc(C(=O)O)ccc3c2)c1.
What is the InChIKey of 6-[5-(2-carboxyethyl)-2-(cyclohexylmethoxy)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is QVPKJWDIVIXYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O5/c28-26(29)13-7-18-6-12-25(32-17-19-4-2-1-3-5-19)24(14-18)22-10-8-21-16-23(27(30)31)11-9-20(21)15-22/h6,8-12,14-16,19H,1-5,7,13,17H2,(H,28,29)(H,30,31).
What are the key properties of 6-[5-(2-carboxyethyl)-2-(cyclohexylmethoxy)phenyl]naphthalene-2-carboxylic acid?
6-[5-(2-carboxyethyl)-2-(cyclohexylmethoxy)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 432.52 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2-carboxyethyl)-2-(cyclohexylmethoxy)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 22558817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).