2-(2-methoxycarbonyl-6-phenylmethoxynaphthalen-1-yl)acetic acid

C21H18O5 — CID 54112709

IUPAC2-(2-methoxycarbonyl-6-phenylmethoxynaphthalen-1-yl)acetic acid
SMILESCOC(=O)c1ccc2cc(OCc3ccccc3)ccc2c1CC(=O)O
InChIInChI=1S/C21H18O5/c1-25-21(24)18-9-7-15-11-16(26-13-14-5-3-2-4-6-14)8-10-17(15)19(18)12-20(22)23/h2-11H,12-13H2,1H3,(H,22,23)
InChIKeyNIFCHGNIIOSIMI-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.83
Rot. Bonds6

About 2-(2-methoxycarbonyl-6-phenylmethoxynaphthalen-1-yl)acetic acid

2-(2-methoxycarbonyl-6-phenylmethoxynaphthalen-1-yl)acetic acid (PubChem CID 54112709) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-(2-methoxycarbonyl-6-phenylmethoxynaphthalen-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2-methoxycarbonyl-6-phenylmethoxynaphthalen-1-yl)acetic acid
PubChem CID54112709
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name2-(2-methoxycarbonyl-6-phenylmethoxynaphthalen-1-yl)acetic acid
SMILESCOC(=O)c1ccc2cc(OCc3ccccc3)ccc2c1CC(=O)O
InChIInChI=1S/C21H18O5/c1-25-21(24)18-9-7-15-11-16(26-13-14-5-3-2-4-6-14)8-10-17(15)19(18)12-20(22)23/h2-11H,12-13H2,1H3,(H,22,23)
InChIKeyNIFCHGNIIOSIMI-UHFFFAOYSA-N
XLogP3.83
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
methyl 3-methoxy-7-phenylmethoxynaphthalene-2-carboxylate
CID 54308363
methyl 6-phenylmethoxy-1H-indole-3-carboxylate
CID 57455165
methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid
CID 159295589
dimethyl 6-phenylmethoxyquinoline-2,4-dicarboxylate
CID 10991740
2-[4-(naphthalen-2-yloxymethyl)phenyl]acetic acid
CID 20984477
2-(1-methyl-6-phenylmethoxynaphthalen-2-yl)acetyl chloride
CID 87347938
methyl 2-oxo-2-(7-phenylmethoxynaphthalen-1-yl)acetate
CID 67636313
2-[3-[(2-methoxycarbonylphenyl)methoxy]phenyl]acetic acid
CID 68872970
methyl 2-phenylmethoxy-4-[(4-propan-2-ylphenyl)methoxy]benzoate
CID 10596554
methyl 2-(4-bromobutoxy)-4-phenylmethoxybenzoate
CID 54541902
methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate
CID 10739136

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxycarbonyl-6-phenylmethoxynaphthalen-1-yl)acetic acid?
The IUPAC name of 2-(2-methoxycarbonyl-6-phenylmethoxynaphthalen-1-yl)acetic acid (CID 54112709) is 2-(2-methoxycarbonyl-6-phenylmethoxynaphthalen-1-yl)acetic acid.
What is the SMILES notation for 2-(2-methoxycarbonyl-6-phenylmethoxynaphthalen-1-yl)acetic acid?
The canonical SMILES for 2-(2-methoxycarbonyl-6-phenylmethoxynaphthalen-1-yl)acetic acid is COC(=O)c1ccc2cc(OCc3ccccc3)ccc2c1CC(=O)O.
What is the InChIKey of 2-(2-methoxycarbonyl-6-phenylmethoxynaphthalen-1-yl)acetic acid?
The InChIKey is NIFCHGNIIOSIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5/c1-25-21(24)18-9-7-15-11-16(26-13-14-5-3-2-4-6-14)8-10-17(15)19(18)12-20(22)23/h2-11H,12-13H2,1H3,(H,22,23).
What are the key properties of 2-(2-methoxycarbonyl-6-phenylmethoxynaphthalen-1-yl)acetic acid?
2-(2-methoxycarbonyl-6-phenylmethoxynaphthalen-1-yl)acetic acid has a molecular weight of 350.37 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxycarbonyl-6-phenylmethoxynaphthalen-1-yl)acetic acid is sourced from PubChem (CID 54112709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).