3-(6-methoxy-2-phenylmethoxynaphthalen-1-yl)-2-propylbenzoic acid

C28H26O4 — CID 67659199

IUPAC3-(6-methoxy-2-phenylmethoxynaphthalen-1-yl)-2-propylbenzoic acid
SMILESCCCc1c(C(=O)O)cccc1-c1c(OCc2ccccc2)ccc2cc(OC)ccc12
InChIInChI=1S/C28H26O4/c1-3-8-23-24(11-7-12-25(23)28(29)30)27-22-15-14-21(31-2)17-20(22)13-16-26(27)32-18-19-9-5-4-6-10-19/h4-7,9-17H,3,8,18H2,1-2H3,(H,29,30)
InChIKeyGRURFMDXFXWEPI-UHFFFAOYSA-N
MW426.51 g/mol
LogP6.75
Rot. Bonds8

About 3-(6-methoxy-2-phenylmethoxynaphthalen-1-yl)-2-propylbenzoic acid

3-(6-methoxy-2-phenylmethoxynaphthalen-1-yl)-2-propylbenzoic acid (PubChem CID 67659199) has the molecular formula C28H26O4 and a molecular weight of 426.51 g/mol. Its IUPAC name is 3-(6-methoxy-2-phenylmethoxynaphthalen-1-yl)-2-propylbenzoic acid.

Molecular Properties

Compound Name3-(6-methoxy-2-phenylmethoxynaphthalen-1-yl)-2-propylbenzoic acid
PubChem CID67659199
Molecular FormulaC28H26O4
Molecular Weight426.51 g/mol
Exact Mass426.18
IUPAC Name3-(6-methoxy-2-phenylmethoxynaphthalen-1-yl)-2-propylbenzoic acid
SMILESCCCc1c(C(=O)O)cccc1-c1c(OCc2ccccc2)ccc2cc(OC)ccc12
InChIInChI=1S/C28H26O4/c1-3-8-23-24(11-7-12-25(23)28(29)30)27-22-15-14-21(31-2)17-20(22)13-16-26(27)32-18-19-9-5-4-6-10-19/h4-7,9-17H,3,8,18H2,1-2H3,(H,29,30)
InChIKeyGRURFMDXFXWEPI-UHFFFAOYSA-N
XLogP6.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-2-phenylmethoxynaphthalen-1-yl)-2-propylbenzoic acid?
The IUPAC name of 3-(6-methoxy-2-phenylmethoxynaphthalen-1-yl)-2-propylbenzoic acid (CID 67659199) is 3-(6-methoxy-2-phenylmethoxynaphthalen-1-yl)-2-propylbenzoic acid.
What is the SMILES notation for 3-(6-methoxy-2-phenylmethoxynaphthalen-1-yl)-2-propylbenzoic acid?
The canonical SMILES for 3-(6-methoxy-2-phenylmethoxynaphthalen-1-yl)-2-propylbenzoic acid is CCCc1c(C(=O)O)cccc1-c1c(OCc2ccccc2)ccc2cc(OC)ccc12.
What is the InChIKey of 3-(6-methoxy-2-phenylmethoxynaphthalen-1-yl)-2-propylbenzoic acid?
The InChIKey is GRURFMDXFXWEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O4/c1-3-8-23-24(11-7-12-25(23)28(29)30)27-22-15-14-21(31-2)17-20(22)13-16-26(27)32-18-19-9-5-4-6-10-19/h4-7,9-17H,3,8,18H2,1-2H3,(H,29,30).
What are the key properties of 3-(6-methoxy-2-phenylmethoxynaphthalen-1-yl)-2-propylbenzoic acid?
3-(6-methoxy-2-phenylmethoxynaphthalen-1-yl)-2-propylbenzoic acid has a molecular weight of 426.51 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-2-phenylmethoxynaphthalen-1-yl)-2-propylbenzoic acid is sourced from PubChem (CID 67659199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).