bis[4-[(2R)-2-phenylpropyl]phenyl] carbonate

C31H30O3 — CID 166745079

IUPACbis[4-[(2R)-2-phenylpropyl]phenyl] carbonate
SMILESC[C@H](Cc1ccc(OC(=O)Oc2ccc(C[C@@H](C)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C31H30O3/c1-23(27-9-5-3-6-10-27)21-25-13-17-29(18-14-25)33-31(32)34-30-19-15-26(16-20-30)22-24(2)28-11-7-4-8-12-28/h3-20,23-24H,21-22H2,1-2H3/t23-,24-/m1/s1
InChIKeyNSORHMSAMBBFAW-DNQXCXABSA-N
MW450.58 g/mol
LogP7.96
Rot. Bonds8

About bis[4-[(2R)-2-phenylpropyl]phenyl] carbonate

bis[4-[(2R)-2-phenylpropyl]phenyl] carbonate (PubChem CID 166745079) has the molecular formula C31H30O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is bis[4-[(2R)-2-phenylpropyl]phenyl] carbonate.

Molecular Properties

Compound Namebis[4-[(2R)-2-phenylpropyl]phenyl] carbonate
PubChem CID166745079
Molecular FormulaC31H30O3
Molecular Weight450.58 g/mol
Exact Mass450.22
IUPAC Namebis[4-[(2R)-2-phenylpropyl]phenyl] carbonate
SMILESC[C@H](Cc1ccc(OC(=O)Oc2ccc(C[C@@H](C)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C31H30O3/c1-23(27-9-5-3-6-10-27)21-25-13-17-29(18-14-25)33-31(32)34-30-19-15-26(16-20-30)22-24(2)28-11-7-4-8-12-28/h3-20,23-24H,21-22H2,1-2H3/t23-,24-/m1/s1
InChIKeyNSORHMSAMBBFAW-DNQXCXABSA-N
XLogP7.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(2-phenylpropyl)benzene
CID 19376086
1-methoxy-4-[(2R)-2-phenylpropyl]benzene
CID 69111235
[(2R)-1-phenylpropan-2-yl]benzene
CID 11138041
ethane;1-phenylpropan-2-ylbenzene
CID 142097323
bis[4-[2-(2-methyl-1-phenylpropoxy)ethyl]phenyl] carbonate
CID 141386007
phenyl 1-(4-phenylphenyl)propan-2-yl carbonate
CID 10892928
azane;1-chloro-4-(2-phenylpropyl)benzene
CID 67712446
(4-ethylphenyl) (4-phenylphenyl) carbonate
CID 118690250
bis[4-[2-(2-ethoxyethoxy)propyl]phenyl] carbonate
CID 90300556
bis(4-ethylphenyl) carbonate;carbonic acid
CID 159757999
1-phenyl-4-[1-(4-phenylphenyl)propan-2-yl]benzene
CID 142290495
bis[4-[2-(1-phenylbutoxy)ethyl]phenyl] carbonate
CID 141396045

Frequently Asked Questions

What is the IUPAC name of bis[4-[(2R)-2-phenylpropyl]phenyl] carbonate?
The IUPAC name of bis[4-[(2R)-2-phenylpropyl]phenyl] carbonate (CID 166745079) is bis[4-[(2R)-2-phenylpropyl]phenyl] carbonate.
What is the SMILES notation for bis[4-[(2R)-2-phenylpropyl]phenyl] carbonate?
The canonical SMILES for bis[4-[(2R)-2-phenylpropyl]phenyl] carbonate is C[C@H](Cc1ccc(OC(=O)Oc2ccc(C[C@@H](C)c3ccccc3)cc2)cc1)c1ccccc1.
What is the InChIKey of bis[4-[(2R)-2-phenylpropyl]phenyl] carbonate?
The InChIKey is NSORHMSAMBBFAW-DNQXCXABSA-N. The full InChI is InChI=1S/C31H30O3/c1-23(27-9-5-3-6-10-27)21-25-13-17-29(18-14-25)33-31(32)34-30-19-15-26(16-20-30)22-24(2)28-11-7-4-8-12-28/h3-20,23-24H,21-22H2,1-2H3/t23-,24-/m1/s1.
What are the key properties of bis[4-[(2R)-2-phenylpropyl]phenyl] carbonate?
bis[4-[(2R)-2-phenylpropyl]phenyl] carbonate has a molecular weight of 450.58 g/mol, XLogP of 7.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[(2R)-2-phenylpropyl]phenyl] carbonate is sourced from PubChem (CID 166745079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).