[9-phenyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate

C45H38O10 — CID 142301505

IUPAC[9-phenyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc3c(c2)C(c2ccccc2)c2cc(OC(=O)c4ccc(OCCCOC(=O)C=C)cc4)ccc2-3)cc1
InChIInChI=1S/C45H38O10/c1-3-41(46)52-26-8-24-50-33-16-12-31(13-17-33)44(48)54-35-20-22-37-38-23-21-36(29-40(38)43(39(37)28-35)30-10-6-5-7-11-30)55-45(49)32-14-18-34(19-15-32)51-25-9-27-53-42(47)4-2/h3-7,10-23,28-29,43H,1-2,8-9,24-27H2
InChIKeyWVAVARIXUIVHLD-UHFFFAOYSA-N
MW738.79 g/mol
LogP8.28
Rot. Bonds17

About [9-phenyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate

[9-phenyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate (PubChem CID 142301505) has the molecular formula C45H38O10 and a molecular weight of 738.79 g/mol. Its IUPAC name is [9-phenyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate.

Molecular Properties

Compound Name[9-phenyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
PubChem CID142301505
Molecular FormulaC45H38O10
Molecular Weight738.79 g/mol
Exact Mass738.25
IUPAC Name[9-phenyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc3c(c2)C(c2ccccc2)c2cc(OC(=O)c4ccc(OCCCOC(=O)C=C)cc4)ccc2-3)cc1
InChIInChI=1S/C45H38O10/c1-3-41(46)52-26-8-24-50-33-16-12-31(13-17-33)44(48)54-35-20-22-37-38-23-21-36(29-40(38)43(39(37)28-35)30-10-6-5-7-11-30)55-45(49)32-14-18-34(19-15-32)51-25-9-27-53-42(47)4-2/h3-7,10-23,28-29,43H,1-2,8-9,24-27H2
InChIKeyWVAVARIXUIVHLD-UHFFFAOYSA-N
XLogP8.28
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.79
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[9-[2-(4-cyanophenyl)ethynyl]-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 25262112
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 159184037
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate
CID 150942028
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
CID 59181112
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
[9-cyano-7-[1-(3-prop-2-enoyloxypropoxy)ethoxy]-9H-fluoren-2-yl] 4-[3-(1-hydroxyprop-2-enoxy)propoxy]benzoate
CID 163920340
[3,5-difluoro-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 158984686

Frequently Asked Questions

What is the IUPAC name of [9-phenyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The IUPAC name of [9-phenyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate (CID 142301505) is [9-phenyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate.
What is the SMILES notation for [9-phenyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The canonical SMILES for [9-phenyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate is C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc3c(c2)C(c2ccccc2)c2cc(OC(=O)c4ccc(OCCCOC(=O)C=C)cc4)ccc2-3)cc1.
What is the InChIKey of [9-phenyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The InChIKey is WVAVARIXUIVHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38O10/c1-3-41(46)52-26-8-24-50-33-16-12-31(13-17-33)44(48)54-35-20-22-37-38-23-21-36(29-40(38)43(39(37)28-35)30-10-6-5-7-11-30)55-45(49)32-14-18-34(19-15-32)51-25-9-27-53-42(47)4-2/h3-7,10-23,28-29,43H,1-2,8-9,24-27H2.
What are the key properties of [9-phenyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
[9-phenyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate has a molecular weight of 738.79 g/mol, XLogP of 8.28, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [9-phenyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate is sourced from PubChem (CID 142301505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).