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

C29H24O4 — CID 163602420

IUPAC(1R,2R,3R,4R)-2-benzyl-3-naphthalen-2-yloxycarbonyl-4-phenylcyclobutane-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](Cc2ccccc2)[C@@H](C(=O)Oc2ccc3ccccc3c2)[C@@H]1c1ccccc1
InChIInChI=1S/C29H24O4/c30-28(31)26-24(17-19-9-3-1-4-10-19)27(25(26)21-12-5-2-6-13-21)29(32)33-23-16-15-20-11-7-8-14-22(20)18-23/h1-16,18,24-27H,17H2,(H,30,31)/t24-,25-,26-,27-/m1/s1
InChIKeyGYUBPTDVIWLULT-FPCALVHFSA-N
MW436.51 g/mol
LogP5.72
Rot. Bonds6

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

(1R,2R,3R,4R)-2-benzyl-3-naphthalen-2-yloxycarbonyl-4-phenylcyclobutane-1-carboxylic acid (PubChem CID 163602420) has the molecular formula C29H24O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is (1R,2R,3R,4R)-2-benzyl-3-naphthalen-2-yloxycarbonyl-4-phenylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-2-benzyl-3-naphthalen-2-yloxycarbonyl-4-phenylcyclobutane-1-carboxylic acid
PubChem CID163602420
Molecular FormulaC29H24O4
Molecular Weight436.51 g/mol
Exact Mass436.17
IUPAC Name(1R,2R,3R,4R)-2-benzyl-3-naphthalen-2-yloxycarbonyl-4-phenylcyclobutane-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](Cc2ccccc2)[C@@H](C(=O)Oc2ccc3ccccc3c2)[C@@H]1c1ccccc1
InChIInChI=1S/C29H24O4/c30-28(31)26-24(17-19-9-3-1-4-10-19)27(25(26)21-12-5-2-6-13-21)29(32)33-23-16-15-20-11-7-8-14-22(20)18-23/h1-16,18,24-27H,17H2,(H,30,31)/t24-,25-,26-,27-/m1/s1
InChIKeyGYUBPTDVIWLULT-FPCALVHFSA-N
XLogP5.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-2-yl cyclopropanecarboxylate
CID 532295
naphthalen-2-yl (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate
CID 796702
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
(2R)-3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 158508632
trans-(2R,4R)-2,4-diphenyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
CID 2275154
trans-dinaphthalen-2-yl (1R,2R)-cyclohexane-1,2-dicarboxylate
CID 101049037
(1R,2S,3R,4S)-3-(4-ethynylphenoxy)carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid
CID 130428367
[7-(cyclopropanecarbonyloxy)naphthalen-2-yl] cyclopropanecarboxylate
CID 21495442
(6-benzylnaphthalen-2-yl) acetate
CID 132602814
methyl 1-(2-naphthalen-2-yloxyethyl)piperidine-4-carboxylate
CID 10380866
naphthalen-2-yl (2S,3R)-3-[2-(8-phenyloctyl)phenyl]oxirane-2-carboxylate
CID 54222053
naphthalen-2-yl 4-(2-phenylethoxy)benzoate
CID 23012279

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-2-benzyl-3-naphthalen-2-yloxycarbonyl-4-phenylcyclobutane-1-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-2-benzyl-3-naphthalen-2-yloxycarbonyl-4-phenylcyclobutane-1-carboxylic acid (CID 163602420) is (1R,2R,3R,4R)-2-benzyl-3-naphthalen-2-yloxycarbonyl-4-phenylcyclobutane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-2-benzyl-3-naphthalen-2-yloxycarbonyl-4-phenylcyclobutane-1-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-2-benzyl-3-naphthalen-2-yloxycarbonyl-4-phenylcyclobutane-1-carboxylic acid is O=C(O)[C@@H]1[C@@H](Cc2ccccc2)[C@@H](C(=O)Oc2ccc3ccccc3c2)[C@@H]1c1ccccc1.
What is the InChIKey of (1R,2R,3R,4R)-2-benzyl-3-naphthalen-2-yloxycarbonyl-4-phenylcyclobutane-1-carboxylic acid?
The InChIKey is GYUBPTDVIWLULT-FPCALVHFSA-N. The full InChI is InChI=1S/C29H24O4/c30-28(31)26-24(17-19-9-3-1-4-10-19)27(25(26)21-12-5-2-6-13-21)29(32)33-23-16-15-20-11-7-8-14-22(20)18-23/h1-16,18,24-27H,17H2,(H,30,31)/t24-,25-,26-,27-/m1/s1.
What are the key properties of (1R,2R,3R,4R)-2-benzyl-3-naphthalen-2-yloxycarbonyl-4-phenylcyclobutane-1-carboxylic acid?
(1R,2R,3R,4R)-2-benzyl-3-naphthalen-2-yloxycarbonyl-4-phenylcyclobutane-1-carboxylic acid has a molecular weight of 436.51 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-2-benzyl-3-naphthalen-2-yloxycarbonyl-4-phenylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 163602420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).