2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl 4-(3-pentoxyphenyl)benzoate

C34H36O4 — CID 134446759

IUPAC2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl 4-(3-pentoxyphenyl)benzoate
SMILESCCCCCOc1cccc(-c2ccc(C(=O)OCCc3ccc(CCc4ccc(O)cc4)cc3)cc2)c1
InChIInChI=1S/C34H36O4/c1-2-3-4-23-37-33-7-5-6-31(25-33)29-16-18-30(19-17-29)34(36)38-24-22-28-12-10-26(11-13-28)8-9-27-14-20-32(35)21-15-27/h5-7,10-21,25,35H,2-4,8-9,22-24H2,1H3
InChIKeyCYWYLHXCPZPBSJ-UHFFFAOYSA-N
MW508.66 g/mol
LogP7.81
Rot. Bonds13

About 2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl 4-(3-pentoxyphenyl)benzoate

2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl 4-(3-pentoxyphenyl)benzoate (PubChem CID 134446759) has the molecular formula C34H36O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is 2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl 4-(3-pentoxyphenyl)benzoate.

Molecular Properties

Compound Name2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl 4-(3-pentoxyphenyl)benzoate
PubChem CID134446759
Molecular FormulaC34H36O4
Molecular Weight508.66 g/mol
Exact Mass508.26
IUPAC Name2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl 4-(3-pentoxyphenyl)benzoate
SMILESCCCCCOc1cccc(-c2ccc(C(=O)OCCc3ccc(CCc4ccc(O)cc4)cc3)cc2)c1
InChIInChI=1S/C34H36O4/c1-2-3-4-23-37-33-7-5-6-31(25-33)29-16-18-30(19-17-29)34(36)38-24-22-28-12-10-26(11-13-28)8-9-27-14-20-32(35)21-15-27/h5-7,10-21,25,35H,2-4,8-9,22-24H2,1H3
InChIKeyCYWYLHXCPZPBSJ-UHFFFAOYSA-N
XLogP7.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-octadecoxyphenyl)phenol
CID 91091323
pentyl 4-(4-butylphenyl)benzoate
CID 70501993
[4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 102071980
[4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 102441735
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
ethane;2-(4-hydroxyphenyl)ethyl 4-hydroxybenzoate
CID 162013248
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
2-(4-chlorophenyl)ethyl 4-(4-hydroxyphenyl)benzoate
CID 22287065
4-phenylphenol;propyl 4-hydroxybenzoate
CID 174901062
butane;docosyl 4-hydroxybenzoate
CID 175271638
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl 4-(3-pentoxyphenyl)benzoate?
The IUPAC name of 2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl 4-(3-pentoxyphenyl)benzoate (CID 134446759) is 2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl 4-(3-pentoxyphenyl)benzoate.
What is the SMILES notation for 2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl 4-(3-pentoxyphenyl)benzoate?
The canonical SMILES for 2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl 4-(3-pentoxyphenyl)benzoate is CCCCCOc1cccc(-c2ccc(C(=O)OCCc3ccc(CCc4ccc(O)cc4)cc3)cc2)c1.
What is the InChIKey of 2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl 4-(3-pentoxyphenyl)benzoate?
The InChIKey is CYWYLHXCPZPBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O4/c1-2-3-4-23-37-33-7-5-6-31(25-33)29-16-18-30(19-17-29)34(36)38-24-22-28-12-10-26(11-13-28)8-9-27-14-20-32(35)21-15-27/h5-7,10-21,25,35H,2-4,8-9,22-24H2,1H3.
What are the key properties of 2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl 4-(3-pentoxyphenyl)benzoate?
2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl 4-(3-pentoxyphenyl)benzoate has a molecular weight of 508.66 g/mol, XLogP of 7.81, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl 4-(3-pentoxyphenyl)benzoate is sourced from PubChem (CID 134446759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).