2-[[1-[2-[(1-carboxynaphthalen-2-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylic acid

C44H30O6 — CID 171648145

IUPAC2-[[1-[2-[(1-carboxynaphthalen-2-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1c(COc2ccc3ccccc3c2-c2c(OCc3ccc4ccccc4c3C(=O)O)ccc3ccccc23)ccc2ccccc12
InChIInChI=1S/C44H30O6/c45-43(46)39-31(19-17-27-9-1-5-13-33(27)39)25-49-37-23-21-29-11-3-7-15-35(29)41(37)42-36-16-8-4-12-30(36)22-24-38(42)50-26-32-20-18-28-10-2-6-14-34(28)40(32)44(47)48/h1-24H,25-26H2,(H,45,46)(H,47,48)
InChIKeyWKJHJPAZCOJUBT-UHFFFAOYSA-N
MW654.72 g/mol
LogP10.52
Rot. Bonds9

About 2-[[1-[2-[(1-carboxynaphthalen-2-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylic acid

2-[[1-[2-[(1-carboxynaphthalen-2-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylic acid (PubChem CID 171648145) has the molecular formula C44H30O6 and a molecular weight of 654.72 g/mol. Its IUPAC name is 2-[[1-[2-[(1-carboxynaphthalen-2-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[2-[(1-carboxynaphthalen-2-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylic acid
PubChem CID171648145
Molecular FormulaC44H30O6
Molecular Weight654.72 g/mol
Exact Mass654.20
IUPAC Name2-[[1-[2-[(1-carboxynaphthalen-2-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1c(COc2ccc3ccccc3c2-c2c(OCc3ccc4ccccc4c3C(=O)O)ccc3ccccc23)ccc2ccccc12
InChIInChI=1S/C44H30O6/c45-43(46)39-31(19-17-27-9-1-5-13-33(27)39)25-49-37-23-21-29-11-3-7-15-35(29)41(37)42-36-16-8-4-12-30(36)22-24-38(42)50-26-32-20-18-28-10-2-6-14-34(28)40(32)44(47)48/h1-24H,25-26H2,(H,45,46)(H,47,48)
InChIKeyWKJHJPAZCOJUBT-UHFFFAOYSA-N
XLogP10.52
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.72
LogP ≤ 510.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[1-[2-[(4-methoxycarbonylnaphthalen-1-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylate
CID 177253515
2-(2-phenylethyl)naphthalene-1-carboxylic acid
CID 18956874
2-[1-[2-(2-chloro-2-oxoethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl chloride
CID 25112232
2-(naphthalen-1-yloxymethyl)benzoic acid
CID 43473128
2-(2-amino-2-oxoethoxy)naphthalene-1-carboxylic acid
CID 964401
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]naphthalene-1-carboxylic acid
CID 43505628
2-[1-[2-[[4-[[1-[2-(hydroxymethoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxyacetic acid
CID 169262013
methyl 1-[[1-[2-[(2-methoxycarbonylnaphthalen-1-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-2-carboxylate
CID 177253516
2-[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]-1,3-thiazole-4-carboxylic acid
CID 20984101
2-[1-[2-(carboxymethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetic acid
CID 176819783
2-(3-amino-3-oxopropoxy)naphthalene-1-carboxylic acid
CID 43505650
2-pentylnaphthalene-1-carboxylic acid
CID 67806914

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(1-carboxynaphthalen-2-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylic acid?
The IUPAC name of 2-[[1-[2-[(1-carboxynaphthalen-2-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylic acid (CID 171648145) is 2-[[1-[2-[(1-carboxynaphthalen-2-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[1-[2-[(1-carboxynaphthalen-2-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[1-[2-[(1-carboxynaphthalen-2-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylic acid is O=C(O)c1c(COc2ccc3ccccc3c2-c2c(OCc3ccc4ccccc4c3C(=O)O)ccc3ccccc23)ccc2ccccc12.
What is the InChIKey of 2-[[1-[2-[(1-carboxynaphthalen-2-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylic acid?
The InChIKey is WKJHJPAZCOJUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30O6/c45-43(46)39-31(19-17-27-9-1-5-13-33(27)39)25-49-37-23-21-29-11-3-7-15-35(29)41(37)42-36-16-8-4-12-30(36)22-24-38(42)50-26-32-20-18-28-10-2-6-14-34(28)40(32)44(47)48/h1-24H,25-26H2,(H,45,46)(H,47,48).
What are the key properties of 2-[[1-[2-[(1-carboxynaphthalen-2-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylic acid?
2-[[1-[2-[(1-carboxynaphthalen-2-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylic acid has a molecular weight of 654.72 g/mol, XLogP of 10.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(1-carboxynaphthalen-2-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 171648145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).