[9,9-dimethyl-7-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyfluoren-2-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate

C49H54O10 — CID 121308051

IUPAC[9,9-dimethyl-7-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyfluoren-2-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc3c(c2)C(C)(C)c2cc(OC(=O)c4ccc(OCCCCCCOC(=O)C(=C)C)cc4)ccc2-3)cc1
InChIInChI=1S/C49H54O10/c1-33(2)45(50)56-29-13-9-7-11-27-54-37-19-15-35(16-20-37)47(52)58-39-23-25-41-42-26-24-40(32-44(42)49(5,6)43(41)31-39)59-48(53)36-17-21-38(22-18-36)55-28-12-8-10-14-30-57-46(51)34(3)4/h15-26,31-32H,1,3,7-14,27-30H2,2,4-6H3
InChIKeyLSOXRKFHSYSSHH-UHFFFAOYSA-N
MW802.96 g/mol
LogP10.55
Rot. Bonds22

About [9,9-dimethyl-7-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyfluoren-2-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate

[9,9-dimethyl-7-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyfluoren-2-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate (PubChem CID 121308051) has the molecular formula C49H54O10 and a molecular weight of 802.96 g/mol. Its IUPAC name is [9,9-dimethyl-7-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyfluoren-2-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate.

Molecular Properties

Compound Name[9,9-dimethyl-7-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyfluoren-2-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
PubChem CID121308051
Molecular FormulaC49H54O10
Molecular Weight802.96 g/mol
Exact Mass802.37
IUPAC Name[9,9-dimethyl-7-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyfluoren-2-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc3c(c2)C(C)(C)c2cc(OC(=O)c4ccc(OCCCCCCOC(=O)C(=C)C)cc4)ccc2-3)cc1
InChIInChI=1S/C49H54O10/c1-33(2)45(50)56-29-13-9-7-11-27-54-37-19-15-35(16-20-37)47(52)58-39-23-25-41-42-26-24-40(32-44(42)49(5,6)43(41)31-39)59-48(53)36-17-21-38(22-18-36)55-28-12-8-10-14-30-57-46(51)34(3)4/h15-26,31-32H,1,3,7-14,27-30H2,2,4-6H3
InChIKeyLSOXRKFHSYSSHH-UHFFFAOYSA-N
XLogP10.55
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.96
LogP ≤ 510.55
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-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 142733207
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
[3-fluoro-4-[4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]oxyphenyl] 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 157155566
[3-[10-[2,5-bis[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxy]phenyl]decyl]-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 23374055
[3-fluoro-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 161330090
[2,3,5,6-tetrafluoro-4-[4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoyl]oxyphenyl] 4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoate
CID 162261446
[2,3,5,6-tetrafluoro-4-[4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoyl]oxyphenyl] 4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoate
CID 162105577
[3,5-difluoro-4-[4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoyl]oxyphenyl] 4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoate
CID 157350087
[3,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate
CID 157350086
1-O-[4-[9,9-dimethyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyfluoren-2-yl]oxybutyl] 4-O-methyl 2-methylidenebutanedioate
CID 154624770
[2,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate
CID 159593247

Frequently Asked Questions

What is the IUPAC name of [9,9-dimethyl-7-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyfluoren-2-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
The IUPAC name of [9,9-dimethyl-7-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyfluoren-2-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate (CID 121308051) is [9,9-dimethyl-7-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyfluoren-2-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate.
What is the SMILES notation for [9,9-dimethyl-7-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyfluoren-2-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
The canonical SMILES for [9,9-dimethyl-7-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyfluoren-2-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate is C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc3c(c2)C(C)(C)c2cc(OC(=O)c4ccc(OCCCCCCOC(=O)C(=C)C)cc4)ccc2-3)cc1.
What is the InChIKey of [9,9-dimethyl-7-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyfluoren-2-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
The InChIKey is LSOXRKFHSYSSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54O10/c1-33(2)45(50)56-29-13-9-7-11-27-54-37-19-15-35(16-20-37)47(52)58-39-23-25-41-42-26-24-40(32-44(42)49(5,6)43(41)31-39)59-48(53)36-17-21-38(22-18-36)55-28-12-8-10-14-30-57-46(51)34(3)4/h15-26,31-32H,1,3,7-14,27-30H2,2,4-6H3.
What are the key properties of [9,9-dimethyl-7-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyfluoren-2-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
[9,9-dimethyl-7-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyfluoren-2-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate has a molecular weight of 802.96 g/mol, XLogP of 10.55, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [9,9-dimethyl-7-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyfluoren-2-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate is sourced from PubChem (CID 121308051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).