3-[3-[3-[3,5-bis(prop-2-enoyloxymethyl)phenyl]-7-tert-butylpyren-1-yl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate

C52H50O8 — CID 118933517

IUPAC3-[3-[3-[3,5-bis(prop-2-enoyloxymethyl)phenyl]-7-tert-butylpyren-1-yl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1cc(CCCOC(=O)C=C)cc(-c2cc(-c3cc(COC(=O)C=C)cc(COC(=O)C=C)c3)c3ccc4cc(C(C)(C)C)cc5ccc2c3c54)c1
InChIInChI=1S/C52H50O8/c1-8-46(53)57-20-12-14-33-22-34(15-13-21-58-47(54)9-2)25-39(24-33)44-30-45(40-26-35(31-59-48(55)10-3)23-36(27-40)32-60-49(56)11-4)43-19-17-38-29-41(52(5,6)7)28-37-16-18-42(44)51(43)50(37)38/h8-11,16-19,22-30H,1-4,12-15,20-21,31-32H2,5-7H3
InChIKeyRBKRRNYBKPLRBY-UHFFFAOYSA-N
MW802.96 g/mol
LogP11.00
Rot. Bonds18

About 3-[3-[3-[3,5-bis(prop-2-enoyloxymethyl)phenyl]-7-tert-butylpyren-1-yl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate

3-[3-[3-[3,5-bis(prop-2-enoyloxymethyl)phenyl]-7-tert-butylpyren-1-yl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate (PubChem CID 118933517) has the molecular formula C52H50O8 and a molecular weight of 802.96 g/mol. Its IUPAC name is 3-[3-[3-[3,5-bis(prop-2-enoyloxymethyl)phenyl]-7-tert-butylpyren-1-yl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[3-[3-[3,5-bis(prop-2-enoyloxymethyl)phenyl]-7-tert-butylpyren-1-yl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate
PubChem CID118933517
Molecular FormulaC52H50O8
Molecular Weight802.96 g/mol
Exact Mass802.35
IUPAC Name3-[3-[3-[3,5-bis(prop-2-enoyloxymethyl)phenyl]-7-tert-butylpyren-1-yl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1cc(CCCOC(=O)C=C)cc(-c2cc(-c3cc(COC(=O)C=C)cc(COC(=O)C=C)c3)c3ccc4cc(C(C)(C)C)cc5ccc2c3c54)c1
InChIInChI=1S/C52H50O8/c1-8-46(53)57-20-12-14-33-22-34(15-13-21-58-47(54)9-2)25-39(24-33)44-30-45(40-26-35(31-59-48(55)10-3)23-36(27-40)32-60-49(56)11-4)43-19-17-38-29-41(52(5,6)7)28-37-16-18-42(44)51(43)50(37)38/h8-11,16-19,22-30H,1-4,12-15,20-21,31-32H2,5-7H3
InChIKeyRBKRRNYBKPLRBY-UHFFFAOYSA-N
XLogP11.00
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.96
LogP ≤ 511.00
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[6-[7-tert-butyl-3-(6-ethenoxynaphthalen-2-yl)pyren-1-yl]naphthalen-2-yl]oxyethyl prop-2-enoate
CID 118655192
2-[4-[7-ethyl-3-[4-(prop-2-enoyloxymethoxy)phenyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate
CID 118933520
5-[2-(7-tert-butylpyren-1-yl)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate
CID 134419475
5-[9-but-1-en-2-yl-2-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate
CID 118655221
3-[4-[3-dodecyl-6,8-bis(4-ethenylphenyl)pyren-1-yl]phenyl]propyl prop-2-enoate
CID 118934518
4-[3-[12-[3-(prop-2-enoyloxymethyl)phenyl]chrysen-6-yl]phenyl]butyl prop-2-enoate
CID 118933483
4-[3-[12-[3,5-bis(prop-1-en-2-yl)phenyl]chrysen-6-yl]-5-(4-prop-2-enoyloxybutyl)phenyl]butyl prop-2-enoate
CID 118934505
7-tert-butyl-1-(7-tert-butylpyren-2-yl)-3-[7-(2-methylpropyl)pyren-2-yl]pyrene
CID 123999408
4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl prop-2-enoate
CID 545786
5-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-9-but-1-en-2-yl-7-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate
CID 129056178
5-[9-but-1-en-2-yl-2-[7-(7-tert-butylpyren-1-yl)-9,9-bis(trifluoromethyl)fluoren-2-yl]fluoren-9-yl]pentyl prop-2-enoate
CID 129056164
3-[3-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate
CID 58876614

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3,5-bis(prop-2-enoyloxymethyl)phenyl]-7-tert-butylpyren-1-yl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate?
The IUPAC name of 3-[3-[3-[3,5-bis(prop-2-enoyloxymethyl)phenyl]-7-tert-butylpyren-1-yl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate (CID 118933517) is 3-[3-[3-[3,5-bis(prop-2-enoyloxymethyl)phenyl]-7-tert-butylpyren-1-yl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate.
What is the SMILES notation for 3-[3-[3-[3,5-bis(prop-2-enoyloxymethyl)phenyl]-7-tert-butylpyren-1-yl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate?
The canonical SMILES for 3-[3-[3-[3,5-bis(prop-2-enoyloxymethyl)phenyl]-7-tert-butylpyren-1-yl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate is C=CC(=O)OCCCc1cc(CCCOC(=O)C=C)cc(-c2cc(-c3cc(COC(=O)C=C)cc(COC(=O)C=C)c3)c3ccc4cc(C(C)(C)C)cc5ccc2c3c54)c1.
What is the InChIKey of 3-[3-[3-[3,5-bis(prop-2-enoyloxymethyl)phenyl]-7-tert-butylpyren-1-yl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate?
The InChIKey is RBKRRNYBKPLRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50O8/c1-8-46(53)57-20-12-14-33-22-34(15-13-21-58-47(54)9-2)25-39(24-33)44-30-45(40-26-35(31-59-48(55)10-3)23-36(27-40)32-60-49(56)11-4)43-19-17-38-29-41(52(5,6)7)28-37-16-18-42(44)51(43)50(37)38/h8-11,16-19,22-30H,1-4,12-15,20-21,31-32H2,5-7H3.
What are the key properties of 3-[3-[3-[3,5-bis(prop-2-enoyloxymethyl)phenyl]-7-tert-butylpyren-1-yl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate?
3-[3-[3-[3,5-bis(prop-2-enoyloxymethyl)phenyl]-7-tert-butylpyren-1-yl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate has a molecular weight of 802.96 g/mol, XLogP of 11.00, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[3,5-bis(prop-2-enoyloxymethyl)phenyl]-7-tert-butylpyren-1-yl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate is sourced from PubChem (CID 118933517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).