[9-methyl-7-[[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]oxymethoxy]-9H-fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyrimidine-2-carboxylate

C42H46N4O10 — CID 59768861

IUPAC[9-methyl-7-[[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]oxymethoxy]-9H-fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyrimidine-2-carboxylate
SMILESC=CC(=O)OCCCCCCOc1cnc(OCOc2ccc3c(c2)C(C)c2cc(OC(=O)c4ncc(OCCCCCCOC(=O)C=C)cn4)ccc2-3)nc1
InChIInChI=1S/C42H46N4O10/c1-4-38(47)52-20-12-8-6-10-18-50-32-24-43-40(44-25-32)41(49)56-31-15-17-35-34-16-14-30(22-36(34)29(3)37(35)23-31)54-28-55-42-45-26-33(27-46-42)51-19-11-7-9-13-21-53-39(48)5-2/h4-5,14-17,22-27,29H,1-2,6-13,18-21,28H2,3H3
InChIKeyZUAVTHCRMVNNFZ-UHFFFAOYSA-N
MW766.85 g/mol
LogP7.37
Rot. Bonds24

About [9-methyl-7-[[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]oxymethoxy]-9H-fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyrimidine-2-carboxylate

[9-methyl-7-[[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]oxymethoxy]-9H-fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyrimidine-2-carboxylate (PubChem CID 59768861) has the molecular formula C42H46N4O10 and a molecular weight of 766.85 g/mol. Its IUPAC name is [9-methyl-7-[[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]oxymethoxy]-9H-fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[9-methyl-7-[[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]oxymethoxy]-9H-fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyrimidine-2-carboxylate
PubChem CID59768861
Molecular FormulaC42H46N4O10
Molecular Weight766.85 g/mol
Exact Mass766.32
IUPAC Name[9-methyl-7-[[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]oxymethoxy]-9H-fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyrimidine-2-carboxylate
SMILESC=CC(=O)OCCCCCCOc1cnc(OCOc2ccc3c(c2)C(C)c2cc(OC(=O)c4ncc(OCCCCCCOC(=O)C=C)cn4)ccc2-3)nc1
InChIInChI=1S/C42H46N4O10/c1-4-38(47)52-20-12-8-6-10-18-50-32-24-43-40(44-25-32)41(49)56-31-15-17-35-34-16-14-30(22-36(34)29(3)37(35)23-31)54-28-55-42-45-26-33(27-46-42)51-19-11-7-9-13-21-53-39(48)5-2/h4-5,14-17,22-27,29H,1-2,6-13,18-21,28H2,3H3
InChIKeyZUAVTHCRMVNNFZ-UHFFFAOYSA-N
XLogP7.37
TPSA167.38 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.85
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[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-[[9-methyl-7-(4-prop-2-enoyloxybutoxy)-9H-fluoren-2-yl]sulfanylcarbonyl]phenoxy]butyl prop-2-enoate
CID 155241489
[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl] 7-[4-(2-fluoroprop-2-enoyloxy)butoxy]-9-methyl-9H-fluorene-2-carboxylate
CID 139409043
[9-methyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxymethyl)benzoate
CID 59434431
4-O-methyl 1-O-[3-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxycarbonyloxy)-9H-fluoren-2-yl]oxycarbonyl]phenoxy]propyl] 2-methylidenebutanedioate
CID 154625106
[9-ethyl-7-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 21036156
[3-tert-butyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 134352408
[9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-octoxybenzoate
CID 58586870
[9,9-dimethyl-7-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyfluoren-2-yl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate;bis([9,9-dimethyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyfluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate);methane;bis([9-methyl-7-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate);bis([9-methyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate)
CID 157368514
[9-phenyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 142301505
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[9-methyl-7-(2-oxobut-3-enyl)-9H-fluoren-2-yl] prop-2-enoate
CID 67472357

Frequently Asked Questions

What is the IUPAC name of [9-methyl-7-[[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]oxymethoxy]-9H-fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyrimidine-2-carboxylate?
The IUPAC name of [9-methyl-7-[[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]oxymethoxy]-9H-fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyrimidine-2-carboxylate (CID 59768861) is [9-methyl-7-[[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]oxymethoxy]-9H-fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyrimidine-2-carboxylate.
What is the SMILES notation for [9-methyl-7-[[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]oxymethoxy]-9H-fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyrimidine-2-carboxylate?
The canonical SMILES for [9-methyl-7-[[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]oxymethoxy]-9H-fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyrimidine-2-carboxylate is C=CC(=O)OCCCCCCOc1cnc(OCOc2ccc3c(c2)C(C)c2cc(OC(=O)c4ncc(OCCCCCCOC(=O)C=C)cn4)ccc2-3)nc1.
What is the InChIKey of [9-methyl-7-[[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]oxymethoxy]-9H-fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyrimidine-2-carboxylate?
The InChIKey is ZUAVTHCRMVNNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N4O10/c1-4-38(47)52-20-12-8-6-10-18-50-32-24-43-40(44-25-32)41(49)56-31-15-17-35-34-16-14-30(22-36(34)29(3)37(35)23-31)54-28-55-42-45-26-33(27-46-42)51-19-11-7-9-13-21-53-39(48)5-2/h4-5,14-17,22-27,29H,1-2,6-13,18-21,28H2,3H3.
What are the key properties of [9-methyl-7-[[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]oxymethoxy]-9H-fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyrimidine-2-carboxylate?
[9-methyl-7-[[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]oxymethoxy]-9H-fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyrimidine-2-carboxylate has a molecular weight of 766.85 g/mol, XLogP of 7.37, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [9-methyl-7-[[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]oxymethoxy]-9H-fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyrimidine-2-carboxylate is sourced from PubChem (CID 59768861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).