2-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-ethoxyphenyl)acetic acid

C31H31NO8S — CID 154584182

IUPAC2-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-ethoxyphenyl)acetic acid
SMILESCCOc1ccc(C(Oc2ccc(N(CC(=O)O)S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C31H31NO8S/c1-5-39-23-12-10-22(11-13-23)29(31(35)36)40-27-15-14-26(24-8-6-7-9-25(24)27)32(18-28(33)34)41(37,38)30-20(3)16-19(2)17-21(30)4/h6-17,29H,5,18H2,1-4H3,(H,33,34)(H,35,36)
InChIKeyBYDRCKDNJKPUKF-UHFFFAOYSA-N
MW577.66 g/mol
LogP5.65
Rot. Bonds11

About 2-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-ethoxyphenyl)acetic acid

2-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-ethoxyphenyl)acetic acid (PubChem CID 154584182) has the molecular formula C31H31NO8S and a molecular weight of 577.66 g/mol. Its IUPAC name is 2-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-ethoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-ethoxyphenyl)acetic acid
PubChem CID154584182
Molecular FormulaC31H31NO8S
Molecular Weight577.66 g/mol
Exact Mass577.18
IUPAC Name2-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-ethoxyphenyl)acetic acid
SMILESCCOc1ccc(C(Oc2ccc(N(CC(=O)O)S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C31H31NO8S/c1-5-39-23-12-10-22(11-13-23)29(31(35)36)40-27-15-14-26(24-8-6-7-9-25(24)27)32(18-28(33)34)41(37,38)30-20(3)16-19(2)17-21(30)4/h6-17,29H,5,18H2,1-4H3,(H,33,34)(H,35,36)
InChIKeyBYDRCKDNJKPUKF-UHFFFAOYSA-N
XLogP5.65
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.66
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-ethoxyphenyl)acetic acid?
The IUPAC name of 2-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-ethoxyphenyl)acetic acid (CID 154584182) is 2-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-ethoxyphenyl)acetic acid.
What is the SMILES notation for 2-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-ethoxyphenyl)acetic acid?
The canonical SMILES for 2-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-ethoxyphenyl)acetic acid is CCOc1ccc(C(Oc2ccc(N(CC(=O)O)S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc23)C(=O)O)cc1.
What is the InChIKey of 2-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-ethoxyphenyl)acetic acid?
The InChIKey is BYDRCKDNJKPUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO8S/c1-5-39-23-12-10-22(11-13-23)29(31(35)36)40-27-15-14-26(24-8-6-7-9-25(24)27)32(18-28(33)34)41(37,38)30-20(3)16-19(2)17-21(30)4/h6-17,29H,5,18H2,1-4H3,(H,33,34)(H,35,36).
What are the key properties of 2-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-ethoxyphenyl)acetic acid?
2-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-ethoxyphenyl)acetic acid has a molecular weight of 577.66 g/mol, XLogP of 5.65, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-ethoxyphenyl)acetic acid is sourced from PubChem (CID 154584182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).