sodium 3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate

C28H21NaO4 — CID 156597128

IUPACsodium 3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate
SMILESO=C([O-])C1C(c2ccccc2)C(C(=O)Oc2cccc3ccccc23)C1c1ccccc1.[Na+]
InChIInChI=1S/C28H22O4.Na/c29-27(30)25-23(19-11-3-1-4-12-19)26(24(25)20-13-5-2-6-14-20)28(31)32-22-17-9-15-18-10-7-8-16-21(18)22;/h1-17,23-26H,(H,29,30);/q;+1/p-1
InChIKeyFNDYRXBMOVWBAD-UHFFFAOYSA-M
MW444.46 g/mol
LogP1.31
Rot. Bonds5

About sodium 3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate

sodium 3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate (PubChem CID 156597128) has the molecular formula C28H21NaO4 and a molecular weight of 444.46 g/mol. Its IUPAC name is sodium 3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namesodium 3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate
PubChem CID156597128
Molecular FormulaC28H21NaO4
Molecular Weight444.46 g/mol
Exact Mass444.13
IUPAC Namesodium 3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate
SMILESO=C([O-])C1C(c2ccccc2)C(C(=O)Oc2cccc3ccccc23)C1c1ccccc1.[Na+]
InChIInChI=1S/C28H22O4.Na/c29-27(30)25-23(19-11-3-1-4-12-19)26(24(25)20-13-5-2-6-14-20)28(31)32-22-17-9-15-18-10-7-8-16-21(18)22;/h1-17,23-26H,(H,29,30);/q;+1/p-1
InChIKeyFNDYRXBMOVWBAD-UHFFFAOYSA-M
XLogP1.31
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 158508632
trans-(2R,4R)-3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylate
CID 7375093
trans-(2S,4S)-3-(carboxylatomethoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylate
CID 6970306
naphthalen-1-yl (4R)-2,4-bis(4-hydroxyphenyl)cyclobutane-1-carboxylate
CID 145368265
4-naphthalen-1-yloxy-3,4-dioxobutanoic acid
CID 54039245
naphthalen-1-yl 2,2-dimethylcyclopropane-1-carboxylate
CID 2827256
2-O-naphthalen-1-yl 1-O-phenyl oxalate
CID 57149132
naphthalen-1-yl prop-2-enoate
CID 10192638
dinaphthalen-1-yl benzene-1,2-dicarboxylate
CID 14047654
naphthalen-1-yl 9H-xanthene-9-carboxylate
CID 7913801
(1S,2S,3R)-2-(2-methoxyphenyl)-3-naphthalen-1-yloxycarbonylcyclobutane-1-carboxylic acid
CID 163249674
naphthalen-1-yl 2-chloroacetate
CID 588968

Frequently Asked Questions

What is the IUPAC name of sodium 3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate?
The IUPAC name of sodium 3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate (CID 156597128) is sodium 3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate.
What is the SMILES notation for sodium 3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate?
The canonical SMILES for sodium 3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate is O=C([O-])C1C(c2ccccc2)C(C(=O)Oc2cccc3ccccc23)C1c1ccccc1.[Na+].
What is the InChIKey of sodium 3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate?
The InChIKey is FNDYRXBMOVWBAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H22O4.Na/c29-27(30)25-23(19-11-3-1-4-12-19)26(24(25)20-13-5-2-6-14-20)28(31)32-22-17-9-15-18-10-7-8-16-21(18)22;/h1-17,23-26H,(H,29,30);/q;+1/p-1.
What are the key properties of sodium 3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate?
sodium 3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate has a molecular weight of 444.46 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate is sourced from PubChem (CID 156597128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).