bis[4-(4-ethylphenyl)-4-phenylbutyl] carbonate

C37H42O3 — CID 67183181

IUPACbis[4-(4-ethylphenyl)-4-phenylbutyl] carbonate
SMILESCCc1ccc(C(CCCOC(=O)OCCCC(c2ccccc2)c2ccc(CC)cc2)c2ccccc2)cc1
InChIInChI=1S/C37H42O3/c1-3-29-19-23-33(24-20-29)35(31-13-7-5-8-14-31)17-11-27-39-37(38)40-28-12-18-36(32-15-9-6-10-16-32)34-25-21-30(4-2)22-26-34/h5-10,13-16,19-26,35-36H,3-4,11-12,17-18,27-28H2,1-2H3
InChIKeyHYYZQMQFHZQUFX-UHFFFAOYSA-N
MW534.74 g/mol
LogP9.49
Rot. Bonds14

About bis[4-(4-ethylphenyl)-4-phenylbutyl] carbonate

bis[4-(4-ethylphenyl)-4-phenylbutyl] carbonate (PubChem CID 67183181) has the molecular formula C37H42O3 and a molecular weight of 534.74 g/mol. Its IUPAC name is bis[4-(4-ethylphenyl)-4-phenylbutyl] carbonate.

Molecular Properties

Compound Namebis[4-(4-ethylphenyl)-4-phenylbutyl] carbonate
PubChem CID67183181
Molecular FormulaC37H42O3
Molecular Weight534.74 g/mol
Exact Mass534.31
IUPAC Namebis[4-(4-ethylphenyl)-4-phenylbutyl] carbonate
SMILESCCc1ccc(C(CCCOC(=O)OCCCC(c2ccccc2)c2ccc(CC)cc2)c2ccccc2)cc1
InChIInChI=1S/C37H42O3/c1-3-29-19-23-33(24-20-29)35(31-13-7-5-8-14-31)17-11-27-39-37(38)40-28-12-18-36(32-15-9-6-10-16-32)34-25-21-30(4-2)22-26-34/h5-10,13-16,19-26,35-36H,3-4,11-12,17-18,27-28H2,1-2H3
InChIKeyHYYZQMQFHZQUFX-UHFFFAOYSA-N
XLogP9.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis[5-(4-ethylphenyl)-5-phenylpentyl] carbonate
CID 67180932
bis[3-(4-ethylphenyl)-3-phenylpropyl] carbonate
CID 67180371
3-O-benzyl 1-O-(4,4-diphenylbutyl) propanedioate
CID 175176228
(4-ethylphenyl) 2,2-diphenylacetate
CID 1226572
bis(3-phenyldecyl) carbonate
CID 67180027
bis(4,4-diphenoxybutyl) carbonate
CID 175004046
[2-(4-ethylbenzoyl)oxy-2-phenylethyl] 4-ethylbenzoate
CID 19742385
benzyl [(Z)-non-4-enyl] carbonate
CID 135274084
4-[1-(4-ethylphenyl)heptyl]aniline
CID 67687231
2-(4-ethylphenyl)-2-(3-hydroxypropoxy)acetic acid
CID 83223895
methyl 5,5-diphenylpentanoate
CID 10923549
heptyl 1-phenylpropyl carbonate
CID 67180028

Frequently Asked Questions

What is the IUPAC name of bis[4-(4-ethylphenyl)-4-phenylbutyl] carbonate?
The IUPAC name of bis[4-(4-ethylphenyl)-4-phenylbutyl] carbonate (CID 67183181) is bis[4-(4-ethylphenyl)-4-phenylbutyl] carbonate.
What is the SMILES notation for bis[4-(4-ethylphenyl)-4-phenylbutyl] carbonate?
The canonical SMILES for bis[4-(4-ethylphenyl)-4-phenylbutyl] carbonate is CCc1ccc(C(CCCOC(=O)OCCCC(c2ccccc2)c2ccc(CC)cc2)c2ccccc2)cc1.
What is the InChIKey of bis[4-(4-ethylphenyl)-4-phenylbutyl] carbonate?
The InChIKey is HYYZQMQFHZQUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42O3/c1-3-29-19-23-33(24-20-29)35(31-13-7-5-8-14-31)17-11-27-39-37(38)40-28-12-18-36(32-15-9-6-10-16-32)34-25-21-30(4-2)22-26-34/h5-10,13-16,19-26,35-36H,3-4,11-12,17-18,27-28H2,1-2H3.
What are the key properties of bis[4-(4-ethylphenyl)-4-phenylbutyl] carbonate?
bis[4-(4-ethylphenyl)-4-phenylbutyl] carbonate has a molecular weight of 534.74 g/mol, XLogP of 9.49, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(4-ethylphenyl)-4-phenylbutyl] carbonate is sourced from PubChem (CID 67183181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).