2-hydroxy-3-naphthalen-1-yloxy-3-oxopropanoic acid;thiophene

C17H14O5S — CID 175271323

IUPAC2-hydroxy-3-naphthalen-1-yloxy-3-oxopropanoic acid;thiophene
SMILESO=C(O)C(O)C(=O)Oc1cccc2ccccc12.c1ccsc1
InChIInChI=1S/C13H10O5.C4H4S/c14-11(12(15)16)13(17)18-10-7-3-5-8-4-1-2-6-9(8)10;1-2-4-5-3-1/h1-7,11,14H,(H,15,16);1-4H
InChIKeyOLYMEGFISPOJGM-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.94
Rot. Bonds3

About 2-hydroxy-3-naphthalen-1-yloxy-3-oxopropanoic acid;thiophene

2-hydroxy-3-naphthalen-1-yloxy-3-oxopropanoic acid;thiophene (PubChem CID 175271323) has the molecular formula C17H14O5S and a molecular weight of 330.36 g/mol. Its IUPAC name is 2-hydroxy-3-naphthalen-1-yloxy-3-oxopropanoic acid;thiophene.

Molecular Properties

Compound Name2-hydroxy-3-naphthalen-1-yloxy-3-oxopropanoic acid;thiophene
PubChem CID175271323
Molecular FormulaC17H14O5S
Molecular Weight330.36 g/mol
Exact Mass330.06
IUPAC Name2-hydroxy-3-naphthalen-1-yloxy-3-oxopropanoic acid;thiophene
SMILESO=C(O)C(O)C(=O)Oc1cccc2ccccc12.c1ccsc1
InChIInChI=1S/C13H10O5.C4H4S/c14-11(12(15)16)13(17)18-10-7-3-5-8-4-1-2-6-9(8)10;1-2-4-5-3-1/h1-7,11,14H,(H,15,16);1-4H
InChIKeyOLYMEGFISPOJGM-UHFFFAOYSA-N
XLogP2.94
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

naphthalen-1-yl (2R)-2-aminopropanoate
CID 18639263
dinaphthalen-1-yl dodecanedioate
CID 14512922
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
naphthalen-1-yl 2-chloroacetate
CID 588968
naphthalen-1-yl 2-amino-2-methylpropanoate
CID 70178534
2-O-naphthalen-1-yl 1-O-phenyl oxalate
CID 57149132
dinaphthalen-1-yl benzene-1,2-dicarboxylate
CID 14047654
naphthalen-1-yl 2-methoxyacetate
CID 19894343
4-naphthalen-1-yloxy-3,4-dioxobutanoic acid
CID 54039245
naphthalen-1-yl 2-methoxyacetate;hydrochloride
CID 19894342
5-O-naphthalen-1-yl 1-O-propyl pentanedioate
CID 91708094
naphthalen-1-yl (2S)-2-(2,5-dioxopyrrol-1-yl)propanoate
CID 139984634

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-naphthalen-1-yloxy-3-oxopropanoic acid;thiophene?
The IUPAC name of 2-hydroxy-3-naphthalen-1-yloxy-3-oxopropanoic acid;thiophene (CID 175271323) is 2-hydroxy-3-naphthalen-1-yloxy-3-oxopropanoic acid;thiophene.
What is the SMILES notation for 2-hydroxy-3-naphthalen-1-yloxy-3-oxopropanoic acid;thiophene?
The canonical SMILES for 2-hydroxy-3-naphthalen-1-yloxy-3-oxopropanoic acid;thiophene is O=C(O)C(O)C(=O)Oc1cccc2ccccc12.c1ccsc1.
What is the InChIKey of 2-hydroxy-3-naphthalen-1-yloxy-3-oxopropanoic acid;thiophene?
The InChIKey is OLYMEGFISPOJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O5.C4H4S/c14-11(12(15)16)13(17)18-10-7-3-5-8-4-1-2-6-9(8)10;1-2-4-5-3-1/h1-7,11,14H,(H,15,16);1-4H.
What are the key properties of 2-hydroxy-3-naphthalen-1-yloxy-3-oxopropanoic acid;thiophene?
2-hydroxy-3-naphthalen-1-yloxy-3-oxopropanoic acid;thiophene has a molecular weight of 330.36 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-naphthalen-1-yloxy-3-oxopropanoic acid;thiophene is sourced from PubChem (CID 175271323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).