3-[2-[4-methyl-3-[2-oxo-2-[3-(3-phenylpropanoyloxy)propoxy]ethyl]phenyl]acetyl]oxypropyl 3-phenylpropanoate

C35H40O8 — CID 158267909

IUPAC3-[2-[4-methyl-3-[2-oxo-2-[3-(3-phenylpropanoyloxy)propoxy]ethyl]phenyl]acetyl]oxypropyl 3-phenylpropanoate
SMILESCc1ccc(CC(=O)OCCCOC(=O)CCc2ccccc2)cc1CC(=O)OCCCOC(=O)CCc1ccccc1
InChIInChI=1S/C35H40O8/c1-27-14-15-30(25-34(38)42-22-8-20-40-32(36)18-16-28-10-4-2-5-11-28)24-31(27)26-35(39)43-23-9-21-41-33(37)19-17-29-12-6-3-7-13-29/h2-7,10-15,24H,8-9,16-23,25-26H2,1H3
InChIKeyIOIDTCBYDVSZJM-UHFFFAOYSA-N
MW588.70 g/mol
LogP5.30
Rot. Bonds18

About 3-[2-[4-methyl-3-[2-oxo-2-[3-(3-phenylpropanoyloxy)propoxy]ethyl]phenyl]acetyl]oxypropyl 3-phenylpropanoate

3-[2-[4-methyl-3-[2-oxo-2-[3-(3-phenylpropanoyloxy)propoxy]ethyl]phenyl]acetyl]oxypropyl 3-phenylpropanoate (PubChem CID 158267909) has the molecular formula C35H40O8 and a molecular weight of 588.70 g/mol. Its IUPAC name is 3-[2-[4-methyl-3-[2-oxo-2-[3-(3-phenylpropanoyloxy)propoxy]ethyl]phenyl]acetyl]oxypropyl 3-phenylpropanoate.

Molecular Properties

Compound Name3-[2-[4-methyl-3-[2-oxo-2-[3-(3-phenylpropanoyloxy)propoxy]ethyl]phenyl]acetyl]oxypropyl 3-phenylpropanoate
PubChem CID158267909
Molecular FormulaC35H40O8
Molecular Weight588.70 g/mol
Exact Mass588.27
IUPAC Name3-[2-[4-methyl-3-[2-oxo-2-[3-(3-phenylpropanoyloxy)propoxy]ethyl]phenyl]acetyl]oxypropyl 3-phenylpropanoate
SMILESCc1ccc(CC(=O)OCCCOC(=O)CCc2ccccc2)cc1CC(=O)OCCCOC(=O)CCc1ccccc1
InChIInChI=1S/C35H40O8/c1-27-14-15-30(25-34(38)42-22-8-20-40-32(36)18-16-28-10-4-2-5-11-28)24-31(27)26-35(39)43-23-9-21-41-33(37)19-17-29-12-6-3-7-13-29/h2-7,10-15,24H,8-9,16-23,25-26H2,1H3
InChIKeyIOIDTCBYDVSZJM-UHFFFAOYSA-N
XLogP5.30
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4,4,5,5,5-pentafluoropentyl 3-phenylpropanoate
CID 2238084
3-(propylamino)propyl 3-phenylpropanoate
CID 82532717
2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate
CID 162059275
prop-2-enoyloxymethyl 6-[2-[5-(2-methoxy-2-oxoethyl)-2-methylphenyl]acetyl]oxyhexanoate
CID 158794411
bis(3-phenylpropyl) hexanedioate
CID 59854363
8-methylnonyl 3-phenylpropanoate
CID 129279386
2-(2-methoxyethoxy)ethyl 3-phenylpropanoate
CID 70881793
3-[[3-[[3-(3-phenylpropanoyloxy)propoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 3-phenylpropanoate
CID 159969461
2-phenylethyl 2-(3,4-dihydroxyphenyl)acetate
CID 138558195
2-bromoethyl 3-phenylpropanoate
CID 101450584
bis(3-phenylpropyl) decanedioate
CID 91710064
2-chloroethyl 3-phenylpropanoate
CID 13096483

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-methyl-3-[2-oxo-2-[3-(3-phenylpropanoyloxy)propoxy]ethyl]phenyl]acetyl]oxypropyl 3-phenylpropanoate?
The IUPAC name of 3-[2-[4-methyl-3-[2-oxo-2-[3-(3-phenylpropanoyloxy)propoxy]ethyl]phenyl]acetyl]oxypropyl 3-phenylpropanoate (CID 158267909) is 3-[2-[4-methyl-3-[2-oxo-2-[3-(3-phenylpropanoyloxy)propoxy]ethyl]phenyl]acetyl]oxypropyl 3-phenylpropanoate.
What is the SMILES notation for 3-[2-[4-methyl-3-[2-oxo-2-[3-(3-phenylpropanoyloxy)propoxy]ethyl]phenyl]acetyl]oxypropyl 3-phenylpropanoate?
The canonical SMILES for 3-[2-[4-methyl-3-[2-oxo-2-[3-(3-phenylpropanoyloxy)propoxy]ethyl]phenyl]acetyl]oxypropyl 3-phenylpropanoate is Cc1ccc(CC(=O)OCCCOC(=O)CCc2ccccc2)cc1CC(=O)OCCCOC(=O)CCc1ccccc1.
What is the InChIKey of 3-[2-[4-methyl-3-[2-oxo-2-[3-(3-phenylpropanoyloxy)propoxy]ethyl]phenyl]acetyl]oxypropyl 3-phenylpropanoate?
The InChIKey is IOIDTCBYDVSZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O8/c1-27-14-15-30(25-34(38)42-22-8-20-40-32(36)18-16-28-10-4-2-5-11-28)24-31(27)26-35(39)43-23-9-21-41-33(37)19-17-29-12-6-3-7-13-29/h2-7,10-15,24H,8-9,16-23,25-26H2,1H3.
What are the key properties of 3-[2-[4-methyl-3-[2-oxo-2-[3-(3-phenylpropanoyloxy)propoxy]ethyl]phenyl]acetyl]oxypropyl 3-phenylpropanoate?
3-[2-[4-methyl-3-[2-oxo-2-[3-(3-phenylpropanoyloxy)propoxy]ethyl]phenyl]acetyl]oxypropyl 3-phenylpropanoate has a molecular weight of 588.70 g/mol, XLogP of 5.30, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-methyl-3-[2-oxo-2-[3-(3-phenylpropanoyloxy)propoxy]ethyl]phenyl]acetyl]oxypropyl 3-phenylpropanoate is sourced from PubChem (CID 158267909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).