(2-octoxyphenyl) 5-(2-dodecoxypropoxy)-2-phenylbenzoate

C42H60O5 — CID 54081268

IUPAC(2-octoxyphenyl) 5-(2-dodecoxypropoxy)-2-phenylbenzoate
SMILESCCCCCCCCCCCCOC(C)COc1ccc(-c2ccccc2)c(C(=O)Oc2ccccc2OCCCCCCCC)c1
InChIInChI=1S/C42H60O5/c1-4-6-8-10-12-13-14-15-17-23-31-44-35(3)34-46-37-29-30-38(36-25-19-18-20-26-36)39(33-37)42(43)47-41-28-22-21-27-40(41)45-32-24-16-11-9-7-5-2/h18-22,25-30,33,35H,4-17,23-24,31-32,34H2,1-3H3
InChIKeyMNHGJRYVTAYKBR-UHFFFAOYSA-N
MW644.94 g/mol
LogP12.02
Rot. Bonds26

About (2-octoxyphenyl) 5-(2-dodecoxypropoxy)-2-phenylbenzoate

(2-octoxyphenyl) 5-(2-dodecoxypropoxy)-2-phenylbenzoate (PubChem CID 54081268) has the molecular formula C42H60O5 and a molecular weight of 644.94 g/mol. Its IUPAC name is (2-octoxyphenyl) 5-(2-dodecoxypropoxy)-2-phenylbenzoate.

Molecular Properties

Compound Name(2-octoxyphenyl) 5-(2-dodecoxypropoxy)-2-phenylbenzoate
PubChem CID54081268
Molecular FormulaC42H60O5
Molecular Weight644.94 g/mol
Exact Mass644.44
IUPAC Name(2-octoxyphenyl) 5-(2-dodecoxypropoxy)-2-phenylbenzoate
SMILESCCCCCCCCCCCCOC(C)COc1ccc(-c2ccccc2)c(C(=O)Oc2ccccc2OCCCCCCCC)c1
InChIInChI=1S/C42H60O5/c1-4-6-8-10-12-13-14-15-17-23-31-44-35(3)34-46-37-29-30-38(36-25-19-18-20-26-36)39(33-37)42(43)47-41-28-22-21-27-40(41)45-32-24-16-11-9-7-5-2/h18-22,25-30,33,35H,4-17,23-24,31-32,34H2,1-3H3
InChIKeyMNHGJRYVTAYKBR-UHFFFAOYSA-N
XLogP12.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.94
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-hexoxyphenyl) 5-(2-methylbutoxy)-2-phenylbenzoate
CID 57004046
5-dodecoxy-2-phenylbenzoic acid
CID 23289015
[4-[3-[(2S)-butan-2-yl]oxypropyl]phenyl] 2-(4-octoxyphenyl)benzoate
CID 56989349
(3-octoxy-4-phenylphenyl) 4-heptoxybenzoate
CID 139630233
pentan-2-yl 4-(4-octoxyphenyl)-3-phenylbenzoate
CID 54473439
4-(2-butoxypropoxy)benzoic acid
CID 150329257
3-decoxy-4-phenylbenzoyl chloride
CID 139626660
phenyl 5-decoxy-2-(4-hydroxybenzoyl)oxybenzoate
CID 67918956
3-(4-decan-4-yloxybenzoyl)oxy-4-phenylbenzoic acid
CID 22288037
[2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate
CID 101088132
2-(2-pentoxybenzoyl)oxybenzoic acid
CID 54855144
1-octadecoxy-2-phenylbenzene
CID 70983974

Frequently Asked Questions

What is the IUPAC name of (2-octoxyphenyl) 5-(2-dodecoxypropoxy)-2-phenylbenzoate?
The IUPAC name of (2-octoxyphenyl) 5-(2-dodecoxypropoxy)-2-phenylbenzoate (CID 54081268) is (2-octoxyphenyl) 5-(2-dodecoxypropoxy)-2-phenylbenzoate.
What is the SMILES notation for (2-octoxyphenyl) 5-(2-dodecoxypropoxy)-2-phenylbenzoate?
The canonical SMILES for (2-octoxyphenyl) 5-(2-dodecoxypropoxy)-2-phenylbenzoate is CCCCCCCCCCCCOC(C)COc1ccc(-c2ccccc2)c(C(=O)Oc2ccccc2OCCCCCCCC)c1.
What is the InChIKey of (2-octoxyphenyl) 5-(2-dodecoxypropoxy)-2-phenylbenzoate?
The InChIKey is MNHGJRYVTAYKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60O5/c1-4-6-8-10-12-13-14-15-17-23-31-44-35(3)34-46-37-29-30-38(36-25-19-18-20-26-36)39(33-37)42(43)47-41-28-22-21-27-40(41)45-32-24-16-11-9-7-5-2/h18-22,25-30,33,35H,4-17,23-24,31-32,34H2,1-3H3.
What are the key properties of (2-octoxyphenyl) 5-(2-dodecoxypropoxy)-2-phenylbenzoate?
(2-octoxyphenyl) 5-(2-dodecoxypropoxy)-2-phenylbenzoate has a molecular weight of 644.94 g/mol, XLogP of 12.02, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-octoxyphenyl) 5-(2-dodecoxypropoxy)-2-phenylbenzoate is sourced from PubChem (CID 54081268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).