6-[3-(2-carboxyethyl)-6-cyclohexyl-2-methoxyphenyl]naphthalene-2-carboxylic acid

C27H28O5 — CID 175244417

IUPAC6-[3-(2-carboxyethyl)-6-cyclohexyl-2-methoxyphenyl]naphthalene-2-carboxylic acid
SMILESCOc1c(CCC(=O)O)ccc(C2CCCCC2)c1-c1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C27H28O5/c1-32-26-18(12-14-24(28)29)11-13-23(17-5-3-2-4-6-17)25(26)21-9-7-20-16-22(27(30)31)10-8-19(20)15-21/h7-11,13,15-17H,2-6,12,14H2,1H3,(H,28,29)(H,30,31)
InChIKeyPOEDMHXXCPOOLG-UHFFFAOYSA-N
MW432.52 g/mol
LogP6.28
Rot. Bonds7

About 6-[3-(2-carboxyethyl)-6-cyclohexyl-2-methoxyphenyl]naphthalene-2-carboxylic acid

6-[3-(2-carboxyethyl)-6-cyclohexyl-2-methoxyphenyl]naphthalene-2-carboxylic acid (PubChem CID 175244417) has the molecular formula C27H28O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is 6-[3-(2-carboxyethyl)-6-cyclohexyl-2-methoxyphenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(2-carboxyethyl)-6-cyclohexyl-2-methoxyphenyl]naphthalene-2-carboxylic acid
PubChem CID175244417
Molecular FormulaC27H28O5
Molecular Weight432.52 g/mol
Exact Mass432.19
IUPAC Name6-[3-(2-carboxyethyl)-6-cyclohexyl-2-methoxyphenyl]naphthalene-2-carboxylic acid
SMILESCOc1c(CCC(=O)O)ccc(C2CCCCC2)c1-c1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C27H28O5/c1-32-26-18(12-14-24(28)29)11-13-23(17-5-3-2-4-6-17)25(26)21-9-7-20-16-22(27(30)31)10-8-19(20)15-21/h7-11,13,15-17H,2-6,12,14H2,1H3,(H,28,29)(H,30,31)
InChIKeyPOEDMHXXCPOOLG-UHFFFAOYSA-N
XLogP6.28
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-carboxyethyl)-6-cyclohexyl-2-methoxyphenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[3-(2-carboxyethyl)-6-cyclohexyl-2-methoxyphenyl]naphthalene-2-carboxylic acid (CID 175244417) is 6-[3-(2-carboxyethyl)-6-cyclohexyl-2-methoxyphenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[3-(2-carboxyethyl)-6-cyclohexyl-2-methoxyphenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[3-(2-carboxyethyl)-6-cyclohexyl-2-methoxyphenyl]naphthalene-2-carboxylic acid is COc1c(CCC(=O)O)ccc(C2CCCCC2)c1-c1ccc2cc(C(=O)O)ccc2c1.
What is the InChIKey of 6-[3-(2-carboxyethyl)-6-cyclohexyl-2-methoxyphenyl]naphthalene-2-carboxylic acid?
The InChIKey is POEDMHXXCPOOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O5/c1-32-26-18(12-14-24(28)29)11-13-23(17-5-3-2-4-6-17)25(26)21-9-7-20-16-22(27(30)31)10-8-19(20)15-21/h7-11,13,15-17H,2-6,12,14H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 6-[3-(2-carboxyethyl)-6-cyclohexyl-2-methoxyphenyl]naphthalene-2-carboxylic acid?
6-[3-(2-carboxyethyl)-6-cyclohexyl-2-methoxyphenyl]naphthalene-2-carboxylic acid has a molecular weight of 432.52 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-carboxyethyl)-6-cyclohexyl-2-methoxyphenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 175244417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).