5-[7-(carboxymethyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid

C21H17NO5 — CID 71264969

IUPAC5-[7-(carboxymethyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid
SMILESCc1noc(-c2ccc3c(c2)CCc2cc(CC(=O)O)ccc2-3)c1C(=O)O
InChIInChI=1S/C21H17NO5/c1-11-19(21(25)26)20(27-22-11)15-5-7-17-14(10-15)4-3-13-8-12(9-18(23)24)2-6-16(13)17/h2,5-8,10H,3-4,9H2,1H3,(H,23,24)(H,25,26)
InChIKeyFSCOWIZXSNBSDE-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.74
Rot. Bonds4

About 5-[7-(carboxymethyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid

5-[7-(carboxymethyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid (PubChem CID 71264969) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is 5-[7-(carboxymethyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[7-(carboxymethyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid
PubChem CID71264969
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name5-[7-(carboxymethyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid
SMILESCc1noc(-c2ccc3c(c2)CCc2cc(CC(=O)O)ccc2-3)c1C(=O)O
InChIInChI=1S/C21H17NO5/c1-11-19(21(25)26)20(27-22-11)15-5-7-17-14(10-15)4-3-13-8-12(9-18(23)24)2-6-16(13)17/h2,5-8,10H,3-4,9H2,1H3,(H,23,24)(H,25,26)
InChIKeyFSCOWIZXSNBSDE-UHFFFAOYSA-N
XLogP3.74
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(carboxymethyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-[7-(carboxymethyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid (CID 71264969) is 5-[7-(carboxymethyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[7-(carboxymethyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[7-(carboxymethyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid is Cc1noc(-c2ccc3c(c2)CCc2cc(CC(=O)O)ccc2-3)c1C(=O)O.
What is the InChIKey of 5-[7-(carboxymethyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid?
The InChIKey is FSCOWIZXSNBSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5/c1-11-19(21(25)26)20(27-22-11)15-5-7-17-14(10-15)4-3-13-8-12(9-18(23)24)2-6-16(13)17/h2,5-8,10H,3-4,9H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 5-[7-(carboxymethyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid?
5-[7-(carboxymethyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid has a molecular weight of 363.37 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(carboxymethyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 71264969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).