3-(hydroxymethyl)-7-methoxycarbonyl-4-phenylnaphthalene-2-carboxylic acid

C20H16O5 — CID 19103233

IUPAC3-(hydroxymethyl)-7-methoxycarbonyl-4-phenylnaphthalene-2-carboxylic acid
SMILESCOC(=O)c1ccc2c(-c3ccccc3)c(CO)c(C(=O)O)cc2c1
InChIInChI=1S/C20H16O5/c1-25-20(24)13-7-8-15-14(9-13)10-16(19(22)23)17(11-21)18(15)12-5-3-2-4-6-12/h2-10,21H,11H2,1H3,(H,22,23)
InChIKeyLVSKQGKFWPDVMA-UHFFFAOYSA-N
MW336.34 g/mol
LogP3.48
Rot. Bonds4

About 3-(hydroxymethyl)-7-methoxycarbonyl-4-phenylnaphthalene-2-carboxylic acid

3-(hydroxymethyl)-7-methoxycarbonyl-4-phenylnaphthalene-2-carboxylic acid (PubChem CID 19103233) has the molecular formula C20H16O5 and a molecular weight of 336.34 g/mol. Its IUPAC name is 3-(hydroxymethyl)-7-methoxycarbonyl-4-phenylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-7-methoxycarbonyl-4-phenylnaphthalene-2-carboxylic acid
PubChem CID19103233
Molecular FormulaC20H16O5
Molecular Weight336.34 g/mol
Exact Mass336.10
IUPAC Name3-(hydroxymethyl)-7-methoxycarbonyl-4-phenylnaphthalene-2-carboxylic acid
SMILESCOC(=O)c1ccc2c(-c3ccccc3)c(CO)c(C(=O)O)cc2c1
InChIInChI=1S/C20H16O5/c1-25-20(24)13-7-8-15-14(9-13)10-16(19(22)23)17(11-21)18(15)12-5-3-2-4-6-12/h2-10,21H,11H2,1H3,(H,22,23)
InChIKeyLVSKQGKFWPDVMA-UHFFFAOYSA-N
XLogP3.48
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 4-[3,6-bis(methoxycarbonyl)-2-phenylmethoxynaphthalen-1-yl]-3-phenylmethoxynaphthalene-2,7-dicarboxylate
CID 20755865
4-(3-carboxy-2-hydroxy-6-phenylmethoxycarbonylnaphthalen-1-yl)-3-hydroxy-7-phenylmethoxycarbonylnaphthalene-2-carboxylic acid
CID 129035660
6-methoxycarbonyl-1H-indole-3-carboxylic acid
CID 69186746
methyl 1-phenylphenanthrene-3-carboxylate
CID 14065000
methyl 4-hydroxy-3-phenylbenzoate
CID 15066016
dimethyl naphthalene-1,6-dicarboxylate
CID 11459190
methyl 3-(benzoyloxymethyl)-6,7-dimethoxy-4-(2-phenylphenyl)naphthalene-2-carboxylate
CID 177436450
methyl 4-(14-phenylpentacen-5-yl)benzoate
CID 102261293
methyl 4-methoxy-3-phenylbenzoate
CID 11010121
methyl 4-(hydroxymethyl)naphthalene-2-carboxylate
CID 12749200
ethane;4-methoxycarbonylphthalic acid
CID 143938031
ethane;methyl naphthalene-2-carboxylate
CID 143895262

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-7-methoxycarbonyl-4-phenylnaphthalene-2-carboxylic acid?
The IUPAC name of 3-(hydroxymethyl)-7-methoxycarbonyl-4-phenylnaphthalene-2-carboxylic acid (CID 19103233) is 3-(hydroxymethyl)-7-methoxycarbonyl-4-phenylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 3-(hydroxymethyl)-7-methoxycarbonyl-4-phenylnaphthalene-2-carboxylic acid?
The canonical SMILES for 3-(hydroxymethyl)-7-methoxycarbonyl-4-phenylnaphthalene-2-carboxylic acid is COC(=O)c1ccc2c(-c3ccccc3)c(CO)c(C(=O)O)cc2c1.
What is the InChIKey of 3-(hydroxymethyl)-7-methoxycarbonyl-4-phenylnaphthalene-2-carboxylic acid?
The InChIKey is LVSKQGKFWPDVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O5/c1-25-20(24)13-7-8-15-14(9-13)10-16(19(22)23)17(11-21)18(15)12-5-3-2-4-6-12/h2-10,21H,11H2,1H3,(H,22,23).
What are the key properties of 3-(hydroxymethyl)-7-methoxycarbonyl-4-phenylnaphthalene-2-carboxylic acid?
3-(hydroxymethyl)-7-methoxycarbonyl-4-phenylnaphthalene-2-carboxylic acid has a molecular weight of 336.34 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-7-methoxycarbonyl-4-phenylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 19103233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).