naphthalen-1-yl (4R)-2,4-bis(4-hydroxyphenyl)cyclobutane-1-carboxylate

C27H22O4 — CID 145368265

IUPACnaphthalen-1-yl (4R)-2,4-bis(4-hydroxyphenyl)cyclobutane-1-carboxylate
SMILESO=C(Oc1cccc2ccccc12)C1C(c2ccc(O)cc2)C[C@H]1c1ccc(O)cc1
InChIInChI=1S/C27H22O4/c28-20-12-8-18(9-13-20)23-16-24(19-10-14-21(29)15-11-19)26(23)27(30)31-25-7-3-5-17-4-1-2-6-22(17)25/h1-15,23-24,26,28-29H,16H2/t23-,24?,26?/m0/s1
InChIKeyPNNMITFHCLGDAZ-JHUWLELGSA-N
MW410.47 g/mol
LogP5.74
Rot. Bonds4

About naphthalen-1-yl (4R)-2,4-bis(4-hydroxyphenyl)cyclobutane-1-carboxylate

naphthalen-1-yl (4R)-2,4-bis(4-hydroxyphenyl)cyclobutane-1-carboxylate (PubChem CID 145368265) has the molecular formula C27H22O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is naphthalen-1-yl (4R)-2,4-bis(4-hydroxyphenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-yl (4R)-2,4-bis(4-hydroxyphenyl)cyclobutane-1-carboxylate
PubChem CID145368265
Molecular FormulaC27H22O4
Molecular Weight410.47 g/mol
Exact Mass410.15
IUPAC Namenaphthalen-1-yl (4R)-2,4-bis(4-hydroxyphenyl)cyclobutane-1-carboxylate
SMILESO=C(Oc1cccc2ccccc12)C1C(c2ccc(O)cc2)C[C@H]1c1ccc(O)cc1
InChIInChI=1S/C27H22O4/c28-20-12-8-18(9-13-20)23-16-24(19-10-14-21(29)15-11-19)26(23)27(30)31-25-7-3-5-17-4-1-2-6-22(17)25/h1-15,23-24,26,28-29H,16H2/t23-,24?,26?/m0/s1
InChIKeyPNNMITFHCLGDAZ-JHUWLELGSA-N
XLogP5.74
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.74
H-Bond Donors ≤ 52
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
sodium 3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate
CID 156597128
naphthalen-1-yl 2,2-dimethylcyclopropane-1-carboxylate
CID 2827256
naphthalen-1-yl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012060
dinaphthalen-1-yl benzene-1,2-dicarboxylate
CID 14047654
naphthalen-1-yl 2-hydroxybenzoate
CID 504536
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
magnesium;hydride;naphthalen-1-yl N-methylcarbamate
CID 173327127
naphthalen-1-yl prop-2-enoate
CID 10192638
naphthalen-1-yl N-methylcarbamate
CID 23447097

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl (4R)-2,4-bis(4-hydroxyphenyl)cyclobutane-1-carboxylate?
The IUPAC name of naphthalen-1-yl (4R)-2,4-bis(4-hydroxyphenyl)cyclobutane-1-carboxylate (CID 145368265) is naphthalen-1-yl (4R)-2,4-bis(4-hydroxyphenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for naphthalen-1-yl (4R)-2,4-bis(4-hydroxyphenyl)cyclobutane-1-carboxylate?
The canonical SMILES for naphthalen-1-yl (4R)-2,4-bis(4-hydroxyphenyl)cyclobutane-1-carboxylate is O=C(Oc1cccc2ccccc12)C1C(c2ccc(O)cc2)C[C@H]1c1ccc(O)cc1.
What is the InChIKey of naphthalen-1-yl (4R)-2,4-bis(4-hydroxyphenyl)cyclobutane-1-carboxylate?
The InChIKey is PNNMITFHCLGDAZ-JHUWLELGSA-N. The full InChI is InChI=1S/C27H22O4/c28-20-12-8-18(9-13-20)23-16-24(19-10-14-21(29)15-11-19)26(23)27(30)31-25-7-3-5-17-4-1-2-6-22(17)25/h1-15,23-24,26,28-29H,16H2/t23-,24?,26?/m0/s1.
What are the key properties of naphthalen-1-yl (4R)-2,4-bis(4-hydroxyphenyl)cyclobutane-1-carboxylate?
naphthalen-1-yl (4R)-2,4-bis(4-hydroxyphenyl)cyclobutane-1-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl (4R)-2,4-bis(4-hydroxyphenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 145368265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).