bis[4-[2-(1-phenylbutoxy)ethyl]phenyl] carbonate

C37H42O5 — CID 141396045

IUPACbis[4-[2-(1-phenylbutoxy)ethyl]phenyl] carbonate
SMILESCCCC(OCCc1ccc(OC(=O)Oc2ccc(CCOC(CCC)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C37H42O5/c1-3-11-35(31-13-7-5-8-14-31)39-27-25-29-17-21-33(22-18-29)41-37(38)42-34-23-19-30(20-24-34)26-28-40-36(12-4-2)32-15-9-6-10-16-32/h5-10,13-24,35-36H,3-4,11-12,25-28H2,1-2H3
InChIKeyMRQPVPXRVQVFPM-UHFFFAOYSA-N
MW566.74 g/mol
LogP9.47
Rot. Bonds16

About bis[4-[2-(1-phenylbutoxy)ethyl]phenyl] carbonate

bis[4-[2-(1-phenylbutoxy)ethyl]phenyl] carbonate (PubChem CID 141396045) has the molecular formula C37H42O5 and a molecular weight of 566.74 g/mol. Its IUPAC name is bis[4-[2-(1-phenylbutoxy)ethyl]phenyl] carbonate.

Molecular Properties

Compound Namebis[4-[2-(1-phenylbutoxy)ethyl]phenyl] carbonate
PubChem CID141396045
Molecular FormulaC37H42O5
Molecular Weight566.74 g/mol
Exact Mass566.30
IUPAC Namebis[4-[2-(1-phenylbutoxy)ethyl]phenyl] carbonate
SMILESCCCC(OCCc1ccc(OC(=O)Oc2ccc(CCOC(CCC)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C37H42O5/c1-3-11-35(31-13-7-5-8-14-31)39-27-25-29-17-21-33(22-18-29)41-37(38)42-34-23-19-30(20-24-34)26-28-40-36(12-4-2)32-15-9-6-10-16-32/h5-10,13-24,35-36H,3-4,11-12,25-28H2,1-2H3
InChIKeyMRQPVPXRVQVFPM-UHFFFAOYSA-N
XLogP9.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis[4-[2-(1-phenylbutoxy)ethyl]phenyl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[4-[2-(2-methyl-1-phenylpropoxy)ethyl]phenyl] carbonate
CID 141386007
1-pentoxybutylbenzene
CID 173061669
(4-butylphenyl) 4-phenylbutyl carbonate
CID 118690278
bis[4-[(2R)-2-phenylpropyl]phenyl] carbonate
CID 166745079
(4-pentylphenyl) 5-phenylpentyl carbonate
CID 118690324
2-[2-[2-(1-phenylbutoxy)ethoxy]ethoxy]ethanol
CID 139655568
bis[4-(4-dodecylphenyl)phenyl] carbonate
CID 141076515
(4-decylphenyl) methyl carbonate
CID 118690238
methyl (4-octylphenyl) carbonate
CID 118690298
1-(1-phenylbutoxy)propan-2-ol
CID 139655590
(4-ethylphenyl) (4-phenylphenyl) carbonate
CID 118690250
3-butoxy-3-phenylpropan-1-amine
CID 114998461

Frequently Asked Questions

What is the IUPAC name of bis[4-[2-(1-phenylbutoxy)ethyl]phenyl] carbonate?
The IUPAC name of bis[4-[2-(1-phenylbutoxy)ethyl]phenyl] carbonate (CID 141396045) is bis[4-[2-(1-phenylbutoxy)ethyl]phenyl] carbonate.
What is the SMILES notation for bis[4-[2-(1-phenylbutoxy)ethyl]phenyl] carbonate?
The canonical SMILES for bis[4-[2-(1-phenylbutoxy)ethyl]phenyl] carbonate is CCCC(OCCc1ccc(OC(=O)Oc2ccc(CCOC(CCC)c3ccccc3)cc2)cc1)c1ccccc1.
What is the InChIKey of bis[4-[2-(1-phenylbutoxy)ethyl]phenyl] carbonate?
The InChIKey is MRQPVPXRVQVFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42O5/c1-3-11-35(31-13-7-5-8-14-31)39-27-25-29-17-21-33(22-18-29)41-37(38)42-34-23-19-30(20-24-34)26-28-40-36(12-4-2)32-15-9-6-10-16-32/h5-10,13-24,35-36H,3-4,11-12,25-28H2,1-2H3.
What are the key properties of bis[4-[2-(1-phenylbutoxy)ethyl]phenyl] carbonate?
bis[4-[2-(1-phenylbutoxy)ethyl]phenyl] carbonate has a molecular weight of 566.74 g/mol, XLogP of 9.47, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[2-(1-phenylbutoxy)ethyl]phenyl] carbonate is sourced from PubChem (CID 141396045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).