(1S,2S,3R)-2-(2-methoxyphenyl)-3-naphthalen-1-yloxycarbonylcyclobutane-1-carboxylic acid

C23H20O5 — CID 163249674

IUPAC(1S,2S,3R)-2-(2-methoxyphenyl)-3-naphthalen-1-yloxycarbonylcyclobutane-1-carboxylic acid
SMILESCOc1ccccc1[C@H]1[C@@H](C(=O)O)C[C@H]1C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C23H20O5/c1-27-19-11-5-4-10-16(19)21-17(22(24)25)13-18(21)23(26)28-20-12-6-8-14-7-2-3-9-15(14)20/h2-12,17-18,21H,13H2,1H3,(H,24,25)/t17-,18+,21-/m0/s1
InChIKeyXMUYHMGSQDUHFV-UEXGIBASSA-N
MW376.41 g/mol
LogP4.26
Rot. Bonds5

About (1S,2S,3R)-2-(2-methoxyphenyl)-3-naphthalen-1-yloxycarbonylcyclobutane-1-carboxylic acid

(1S,2S,3R)-2-(2-methoxyphenyl)-3-naphthalen-1-yloxycarbonylcyclobutane-1-carboxylic acid (PubChem CID 163249674) has the molecular formula C23H20O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is (1S,2S,3R)-2-(2-methoxyphenyl)-3-naphthalen-1-yloxycarbonylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R)-2-(2-methoxyphenyl)-3-naphthalen-1-yloxycarbonylcyclobutane-1-carboxylic acid
PubChem CID163249674
Molecular FormulaC23H20O5
Molecular Weight376.41 g/mol
Exact Mass376.13
IUPAC Name(1S,2S,3R)-2-(2-methoxyphenyl)-3-naphthalen-1-yloxycarbonylcyclobutane-1-carboxylic acid
SMILESCOc1ccccc1[C@H]1[C@@H](C(=O)O)C[C@H]1C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C23H20O5/c1-27-19-11-5-4-10-16(19)21-17(22(24)25)13-18(21)23(26)28-20-12-6-8-14-7-2-3-9-15(14)20/h2-12,17-18,21H,13H2,1H3,(H,24,25)/t17-,18+,21-/m0/s1
InChIKeyXMUYHMGSQDUHFV-UEXGIBASSA-N
XLogP4.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-2-(2-methoxyphenyl)-3-naphthalen-1-yloxycarbonylcyclobutane-1-carboxylic acid?
The IUPAC name of (1S,2S,3R)-2-(2-methoxyphenyl)-3-naphthalen-1-yloxycarbonylcyclobutane-1-carboxylic acid (CID 163249674) is (1S,2S,3R)-2-(2-methoxyphenyl)-3-naphthalen-1-yloxycarbonylcyclobutane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,3R)-2-(2-methoxyphenyl)-3-naphthalen-1-yloxycarbonylcyclobutane-1-carboxylic acid?
The canonical SMILES for (1S,2S,3R)-2-(2-methoxyphenyl)-3-naphthalen-1-yloxycarbonylcyclobutane-1-carboxylic acid is COc1ccccc1[C@H]1[C@@H](C(=O)O)C[C@H]1C(=O)Oc1cccc2ccccc12.
What is the InChIKey of (1S,2S,3R)-2-(2-methoxyphenyl)-3-naphthalen-1-yloxycarbonylcyclobutane-1-carboxylic acid?
The InChIKey is XMUYHMGSQDUHFV-UEXGIBASSA-N. The full InChI is InChI=1S/C23H20O5/c1-27-19-11-5-4-10-16(19)21-17(22(24)25)13-18(21)23(26)28-20-12-6-8-14-7-2-3-9-15(14)20/h2-12,17-18,21H,13H2,1H3,(H,24,25)/t17-,18+,21-/m0/s1.
What are the key properties of (1S,2S,3R)-2-(2-methoxyphenyl)-3-naphthalen-1-yloxycarbonylcyclobutane-1-carboxylic acid?
(1S,2S,3R)-2-(2-methoxyphenyl)-3-naphthalen-1-yloxycarbonylcyclobutane-1-carboxylic acid has a molecular weight of 376.41 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-2-(2-methoxyphenyl)-3-naphthalen-1-yloxycarbonylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 163249674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).