2-[3-[5-(carboxymethyl)-6-methoxynaphthalen-2-yl]phenyl]acetic acid

C21H18O5 — CID 155499378

IUPAC2-[3-[5-(carboxymethyl)-6-methoxynaphthalen-2-yl]phenyl]acetic acid
SMILESCOc1ccc2cc(-c3cccc(CC(=O)O)c3)ccc2c1CC(=O)O
InChIInChI=1S/C21H18O5/c1-26-19-8-6-16-11-15(5-7-17(16)18(19)12-21(24)25)14-4-2-3-13(9-14)10-20(22)23/h2-9,11H,10,12H2,1H3,(H,22,23)(H,24,25)
InChIKeyXZMOJNRZCOSNDZ-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.77
Rot. Bonds6

About 2-[3-[5-(carboxymethyl)-6-methoxynaphthalen-2-yl]phenyl]acetic acid

2-[3-[5-(carboxymethyl)-6-methoxynaphthalen-2-yl]phenyl]acetic acid (PubChem CID 155499378) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-[3-[5-(carboxymethyl)-6-methoxynaphthalen-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-(carboxymethyl)-6-methoxynaphthalen-2-yl]phenyl]acetic acid
PubChem CID155499378
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name2-[3-[5-(carboxymethyl)-6-methoxynaphthalen-2-yl]phenyl]acetic acid
SMILESCOc1ccc2cc(-c3cccc(CC(=O)O)c3)ccc2c1CC(=O)O
InChIInChI=1S/C21H18O5/c1-26-19-8-6-16-11-15(5-7-17(16)18(19)12-21(24)25)14-4-2-3-13(9-14)10-20(22)23/h2-9,11H,10,12H2,1H3,(H,22,23)(H,24,25)
InChIKeyXZMOJNRZCOSNDZ-UHFFFAOYSA-N
XLogP3.77
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(carboxymethyl)-6-methoxynaphthalen-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-[5-(carboxymethyl)-6-methoxynaphthalen-2-yl]phenyl]acetic acid (CID 155499378) is 2-[3-[5-(carboxymethyl)-6-methoxynaphthalen-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[5-(carboxymethyl)-6-methoxynaphthalen-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[5-(carboxymethyl)-6-methoxynaphthalen-2-yl]phenyl]acetic acid is COc1ccc2cc(-c3cccc(CC(=O)O)c3)ccc2c1CC(=O)O.
What is the InChIKey of 2-[3-[5-(carboxymethyl)-6-methoxynaphthalen-2-yl]phenyl]acetic acid?
The InChIKey is XZMOJNRZCOSNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5/c1-26-19-8-6-16-11-15(5-7-17(16)18(19)12-21(24)25)14-4-2-3-13(9-14)10-20(22)23/h2-9,11H,10,12H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[3-[5-(carboxymethyl)-6-methoxynaphthalen-2-yl]phenyl]acetic acid?
2-[3-[5-(carboxymethyl)-6-methoxynaphthalen-2-yl]phenyl]acetic acid has a molecular weight of 350.37 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(carboxymethyl)-6-methoxynaphthalen-2-yl]phenyl]acetic acid is sourced from PubChem (CID 155499378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).