[9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-octoxybenzoate

C43H48O7 — CID 58586870

IUPAC[9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-octoxybenzoate
SMILESC=CCOCCCCOc1ccc(C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)c4ccc(OCCCCCCCC)cc4)ccc2-3)cc1
InChIInChI=1S/C43H48O7/c1-4-6-7-8-9-10-27-47-34-17-13-32(14-18-34)42(44)49-36-21-23-38-39-24-22-37(30-41(39)31(3)40(38)29-36)50-43(45)33-15-19-35(20-16-33)48-28-12-11-26-46-25-5-2/h5,13-24,29-31H,2,4,6-12,25-28H2,1,3H3
InChIKeyKDTNPPPCXIGGBR-UHFFFAOYSA-N
MW676.85 g/mol
LogP10.36
Rot. Bonds20

About [9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-octoxybenzoate

[9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-octoxybenzoate (PubChem CID 58586870) has the molecular formula C43H48O7 and a molecular weight of 676.85 g/mol. Its IUPAC name is [9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-octoxybenzoate.

Molecular Properties

Compound Name[9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-octoxybenzoate
PubChem CID58586870
Molecular FormulaC43H48O7
Molecular Weight676.85 g/mol
Exact Mass676.34
IUPAC Name[9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-octoxybenzoate
SMILESC=CCOCCCCOc1ccc(C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)c4ccc(OCCCCCCCC)cc4)ccc2-3)cc1
InChIInChI=1S/C43H48O7/c1-4-6-7-8-9-10-27-47-34-17-13-32(14-18-34)42(44)49-36-21-23-38-39-24-22-37(30-41(39)31(3)40(38)29-36)50-43(45)33-15-19-35(20-16-33)48-28-12-11-26-46-25-5-2/h5,13-24,29-31H,2,4,6-12,25-28H2,1,3H3
InChIKeyKDTNPPPCXIGGBR-UHFFFAOYSA-N
XLogP10.36
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.85
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-cyanobenzoate
CID 89267613
[9-methyl-7-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-nonoxybenzoate
CID 58586889
[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
[9-methyl-7-[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
CID 59318843
(4-non-8-enoxyphenyl) 4-pentoxybenzoate
CID 54371747
(4-pentoxyphenyl) 4-undec-10-enoxybenzoate
CID 54431546
[9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 58776340
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202

Frequently Asked Questions

What is the IUPAC name of [9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-octoxybenzoate?
The IUPAC name of [9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-octoxybenzoate (CID 58586870) is [9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-octoxybenzoate.
What is the SMILES notation for [9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-octoxybenzoate?
The canonical SMILES for [9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-octoxybenzoate is C=CCOCCCCOc1ccc(C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)c4ccc(OCCCCCCCC)cc4)ccc2-3)cc1.
What is the InChIKey of [9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-octoxybenzoate?
The InChIKey is KDTNPPPCXIGGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48O7/c1-4-6-7-8-9-10-27-47-34-17-13-32(14-18-34)42(44)49-36-21-23-38-39-24-22-37(30-41(39)31(3)40(38)29-36)50-43(45)33-15-19-35(20-16-33)48-28-12-11-26-46-25-5-2/h5,13-24,29-31H,2,4,6-12,25-28H2,1,3H3.
What are the key properties of [9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-octoxybenzoate?
[9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-octoxybenzoate has a molecular weight of 676.85 g/mol, XLogP of 10.36, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-octoxybenzoate is sourced from PubChem (CID 58586870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).