bis[3-[4-[(E)-2-phenylethenyl]phenyl]propyl] propanedioate

C37H36O4 — CID 175285475

IUPACbis[3-[4-[(E)-2-phenylethenyl]phenyl]propyl] propanedioate
SMILESO=C(CC(=O)OCCCc1ccc(/C=C/c2ccccc2)cc1)OCCCc1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C37H36O4/c38-36(40-27-7-13-32-17-23-34(24-18-32)21-15-30-9-3-1-4-10-30)29-37(39)41-28-8-14-33-19-25-35(26-20-33)22-16-31-11-5-2-6-12-31/h1-6,9-12,15-26H,7-8,13-14,27-29H2/b21-15+,22-16+
InChIKeyKHEVHZKNXRCLCB-YHARCJFQSA-N
MW544.69 g/mol
LogP8.07
Rot. Bonds14

About bis[3-[4-[(E)-2-phenylethenyl]phenyl]propyl] propanedioate

bis[3-[4-[(E)-2-phenylethenyl]phenyl]propyl] propanedioate (PubChem CID 175285475) has the molecular formula C37H36O4 and a molecular weight of 544.69 g/mol. Its IUPAC name is bis[3-[4-[(E)-2-phenylethenyl]phenyl]propyl] propanedioate.

Molecular Properties

Compound Namebis[3-[4-[(E)-2-phenylethenyl]phenyl]propyl] propanedioate
PubChem CID175285475
Molecular FormulaC37H36O4
Molecular Weight544.69 g/mol
Exact Mass544.26
IUPAC Namebis[3-[4-[(E)-2-phenylethenyl]phenyl]propyl] propanedioate
SMILESO=C(CC(=O)OCCCc1ccc(/C=C/c2ccccc2)cc1)OCCCc1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C37H36O4/c38-36(40-27-7-13-32-17-23-34(24-18-32)21-15-30-9-3-1-4-10-30)29-37(39)41-28-8-14-33-19-25-35(26-20-33)22-16-31-11-5-2-6-12-31/h1-6,9-12,15-26H,7-8,13-14,27-29H2/b21-15+,22-16+
InChIKeyKHEVHZKNXRCLCB-YHARCJFQSA-N
XLogP8.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

bis(3-phenylpropyl) hexanedioate
CID 59854363
bis(3-phenylpropyl) decanedioate
CID 91710064
3-phenylpropyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 6234129
(E)-3-[4-(4-phenylbutyl)phenyl]prop-2-enamide
CID 141109244
ethyl 2-[4-[(E)-2-phenylethenyl]phenyl]acetate
CID 142533031
1-butyl-4-[(E)-2-phenylethenyl]benzene
CID 100931442
CID 175978198
CID 175978198
3-phenylpropyl 3-chloro-3-hydroxypropanoate
CID 174637826
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 4934229
3-phenylpropyl 2-(1-aminocyclobutyl)acetate
CID 79845366
3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate
CID 4935321

Frequently Asked Questions

What is the IUPAC name of bis[3-[4-[(E)-2-phenylethenyl]phenyl]propyl] propanedioate?
The IUPAC name of bis[3-[4-[(E)-2-phenylethenyl]phenyl]propyl] propanedioate (CID 175285475) is bis[3-[4-[(E)-2-phenylethenyl]phenyl]propyl] propanedioate.
What is the SMILES notation for bis[3-[4-[(E)-2-phenylethenyl]phenyl]propyl] propanedioate?
The canonical SMILES for bis[3-[4-[(E)-2-phenylethenyl]phenyl]propyl] propanedioate is O=C(CC(=O)OCCCc1ccc(/C=C/c2ccccc2)cc1)OCCCc1ccc(/C=C/c2ccccc2)cc1.
What is the InChIKey of bis[3-[4-[(E)-2-phenylethenyl]phenyl]propyl] propanedioate?
The InChIKey is KHEVHZKNXRCLCB-YHARCJFQSA-N. The full InChI is InChI=1S/C37H36O4/c38-36(40-27-7-13-32-17-23-34(24-18-32)21-15-30-9-3-1-4-10-30)29-37(39)41-28-8-14-33-19-25-35(26-20-33)22-16-31-11-5-2-6-12-31/h1-6,9-12,15-26H,7-8,13-14,27-29H2/b21-15+,22-16+.
What are the key properties of bis[3-[4-[(E)-2-phenylethenyl]phenyl]propyl] propanedioate?
bis[3-[4-[(E)-2-phenylethenyl]phenyl]propyl] propanedioate has a molecular weight of 544.69 g/mol, XLogP of 8.07, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[4-[(E)-2-phenylethenyl]phenyl]propyl] propanedioate is sourced from PubChem (CID 175285475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).