(2R)-3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid

C56H44O8 — CID 158508632

IUPAC(2R)-3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1C(c2ccccc2)C(C(=O)Oc2cccc3ccccc23)[C@@H]1c1ccccc1.O=C(O)C1C(c2ccccc2)C(C(=O)Oc2cccc3ccccc23)[C@@H]1c1ccccc1
InChIInChI=1S/2C28H22O4/c2*29-27(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/h2*1-17,23-26H,(H,29,30)/t2*23-,24?,25?,26?/m11/s1
InChIKeyHKTRZYOTSLMICX-QQLLCAPNSA-N
MW844.96 g/mol
LogP11.29
Rot. Bonds10

About (2R)-3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid

(2R)-3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid (PubChem CID 158508632) has the molecular formula C56H44O8 and a molecular weight of 844.96 g/mol. Its IUPAC name is (2R)-3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
PubChem CID158508632
Molecular FormulaC56H44O8
Molecular Weight844.96 g/mol
Exact Mass844.30
IUPAC Name(2R)-3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1C(c2ccccc2)C(C(=O)Oc2cccc3ccccc23)[C@@H]1c1ccccc1.O=C(O)C1C(c2ccccc2)C(C(=O)Oc2cccc3ccccc23)[C@@H]1c1ccccc1
InChIInChI=1S/2C28H22O4/c2*29-27(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/h2*1-17,23-26H,(H,29,30)/t2*23-,24?,25?,26?/m11/s1
InChIKeyHKTRZYOTSLMICX-QQLLCAPNSA-N
XLogP11.29
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.96
LogP ≤ 511.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate
CID 156597128
naphthalen-1-yl (4R)-2,4-bis(4-hydroxyphenyl)cyclobutane-1-carboxylate
CID 145368265
trans-(2S,4S)-3-[2-(4-isocyanophenyl)phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 170520694
trans-(2R,4R)-3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylate
CID 7375093
(1S,2S,3R)-2-(2-methoxyphenyl)-3-naphthalen-1-yloxycarbonylcyclobutane-1-carboxylic acid
CID 163249674
naphthalen-1-yl 2,2-dimethylcyclopropane-1-carboxylate
CID 2827256
naphthalen-1-yl prop-2-enoate
CID 10192638
2-O-naphthalen-1-yl 1-O-phenyl oxalate
CID 57149132
dinaphthalen-1-yl benzene-1,2-dicarboxylate
CID 14047654
naphthalen-1-yl 9H-xanthene-9-carboxylate
CID 7913801
(1R,2R,3R,4R)-2-benzyl-3-naphthalen-2-yloxycarbonyl-4-phenylcyclobutane-1-carboxylic acid
CID 163602420
naphthalen-1-yl 2-chloroacetate
CID 588968

Frequently Asked Questions

What is the IUPAC name of (2R)-3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The IUPAC name of (2R)-3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid (CID 158508632) is (2R)-3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid.
What is the SMILES notation for (2R)-3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The canonical SMILES for (2R)-3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid is O=C(O)C1C(c2ccccc2)C(C(=O)Oc2cccc3ccccc23)[C@@H]1c1ccccc1.O=C(O)C1C(c2ccccc2)C(C(=O)Oc2cccc3ccccc23)[C@@H]1c1ccccc1.
What is the InChIKey of (2R)-3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The InChIKey is HKTRZYOTSLMICX-QQLLCAPNSA-N. The full InChI is InChI=1S/2C28H22O4/c2*29-27(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/h2*1-17,23-26H,(H,29,30)/t2*23-,24?,25?,26?/m11/s1.
What are the key properties of (2R)-3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
(2R)-3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid has a molecular weight of 844.96 g/mol, XLogP of 11.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 158508632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).