2,3,4,5-tetrafluoro-6-(5,5,27,27-tetramethyl-2-oxaheptacyclo[15.11.0.03,15.04,8.09,14.018,23.024,28]octacosa-1(17),3,7,9,11,13,15,18,20,22,24(28)-undecaen-16-yl)benzoate

C38H27F4O3- — CID 59882428

IUPAC2,3,4,5-tetrafluoro-6-(5,5,27,27-tetramethyl-2-oxaheptacyclo[15.11.0.03,15.04,8.09,14.018,23.024,28]octacosa-1(17),3,7,9,11,13,15,18,20,22,24(28)-undecaen-16-yl)benzoate
SMILESCC1(C)CCc2c1c1c(c3ccccc23)C(c2c(F)c(F)c(F)c(F)c2C(=O)[O-])=c2c(c3c(c4ccccc24)=CCC3(C)C)O1
InChIInChI=1S/C38H28F4O3/c1-37(2)15-13-21-17-9-5-7-11-19(17)23-25(26-27(36(43)44)31(40)33(42)32(41)30(26)39)24-20-12-8-6-10-18(20)22-14-16-38(3,4)29(22)35(24)45-34(23)28(21)37/h5-13H,14-16H2,1-4H3,(H,43,44)/p-1
InChIKeyUHDKAPWEUDFIAY-UHFFFAOYSA-M
MW607.62 g/mol
LogP6.95
Rot. Bonds2

About 2,3,4,5-tetrafluoro-6-(5,5,27,27-tetramethyl-2-oxaheptacyclo[15.11.0.03,15.04,8.09,14.018,23.024,28]octacosa-1(17),3,7,9,11,13,15,18,20,22,24(28)-undecaen-16-yl)benzoate

2,3,4,5-tetrafluoro-6-(5,5,27,27-tetramethyl-2-oxaheptacyclo[15.11.0.03,15.04,8.09,14.018,23.024,28]octacosa-1(17),3,7,9,11,13,15,18,20,22,24(28)-undecaen-16-yl)benzoate (PubChem CID 59882428) has the molecular formula C38H27F4O3- and a molecular weight of 607.62 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-6-(5,5,27,27-tetramethyl-2-oxaheptacyclo[15.11.0.03,15.04,8.09,14.018,23.024,28]octacosa-1(17),3,7,9,11,13,15,18,20,22,24(28)-undecaen-16-yl)benzoate.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-6-(5,5,27,27-tetramethyl-2-oxaheptacyclo[15.11.0.03,15.04,8.09,14.018,23.024,28]octacosa-1(17),3,7,9,11,13,15,18,20,22,24(28)-undecaen-16-yl)benzoate
PubChem CID59882428
Molecular FormulaC38H27F4O3-
Molecular Weight607.62 g/mol
Exact Mass607.19
IUPAC Name2,3,4,5-tetrafluoro-6-(5,5,27,27-tetramethyl-2-oxaheptacyclo[15.11.0.03,15.04,8.09,14.018,23.024,28]octacosa-1(17),3,7,9,11,13,15,18,20,22,24(28)-undecaen-16-yl)benzoate
SMILESCC1(C)CCc2c1c1c(c3ccccc23)C(c2c(F)c(F)c(F)c(F)c2C(=O)[O-])=c2c(c3c(c4ccccc24)=CCC3(C)C)O1
InChIInChI=1S/C38H28F4O3/c1-37(2)15-13-21-17-9-5-7-11-19(17)23-25(26-27(36(43)44)31(40)33(42)32(41)30(26)39)24-20-12-8-6-10-18(20)22-14-16-38(3,4)29(22)35(24)45-34(23)28(21)37/h5-13H,14-16H2,1-4H3,(H,43,44)/p-1
InChIKeyUHDKAPWEUDFIAY-UHFFFAOYSA-M
XLogP6.95
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.62
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2,3,4,5-tetrafluoro-6-(5,5,27,27-tetramethyl-2-oxaheptacyclo[15.11.0.03,15.04,8.09,14.018,23.024,28]octacosa-1(17),3,7,9,11,13,15,18,20,22,24(28)-undecaen-16-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrafluoro-6-(5,5,27,27-tetramethyl-2-oxaheptacyclo[15.11.0.03,15.04,8.09,14.018,23.024,28]octacosa-1(17),3,7,9,11,13,15,18,20,22,24(28)-undecaen-16-yl)benzoate?
The IUPAC name of 2,3,4,5-tetrafluoro-6-(5,5,27,27-tetramethyl-2-oxaheptacyclo[15.11.0.03,15.04,8.09,14.018,23.024,28]octacosa-1(17),3,7,9,11,13,15,18,20,22,24(28)-undecaen-16-yl)benzoate (CID 59882428) is 2,3,4,5-tetrafluoro-6-(5,5,27,27-tetramethyl-2-oxaheptacyclo[15.11.0.03,15.04,8.09,14.018,23.024,28]octacosa-1(17),3,7,9,11,13,15,18,20,22,24(28)-undecaen-16-yl)benzoate.
What is the SMILES notation for 2,3,4,5-tetrafluoro-6-(5,5,27,27-tetramethyl-2-oxaheptacyclo[15.11.0.03,15.04,8.09,14.018,23.024,28]octacosa-1(17),3,7,9,11,13,15,18,20,22,24(28)-undecaen-16-yl)benzoate?
The canonical SMILES for 2,3,4,5-tetrafluoro-6-(5,5,27,27-tetramethyl-2-oxaheptacyclo[15.11.0.03,15.04,8.09,14.018,23.024,28]octacosa-1(17),3,7,9,11,13,15,18,20,22,24(28)-undecaen-16-yl)benzoate is CC1(C)CCc2c1c1c(c3ccccc23)C(c2c(F)c(F)c(F)c(F)c2C(=O)[O-])=c2c(c3c(c4ccccc24)=CCC3(C)C)O1.
What is the InChIKey of 2,3,4,5-tetrafluoro-6-(5,5,27,27-tetramethyl-2-oxaheptacyclo[15.11.0.03,15.04,8.09,14.018,23.024,28]octacosa-1(17),3,7,9,11,13,15,18,20,22,24(28)-undecaen-16-yl)benzoate?
The InChIKey is UHDKAPWEUDFIAY-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H28F4O3/c1-37(2)15-13-21-17-9-5-7-11-19(17)23-25(26-27(36(43)44)31(40)33(42)32(41)30(26)39)24-20-12-8-6-10-18(20)22-14-16-38(3,4)29(22)35(24)45-34(23)28(21)37/h5-13H,14-16H2,1-4H3,(H,43,44)/p-1.
What are the key properties of 2,3,4,5-tetrafluoro-6-(5,5,27,27-tetramethyl-2-oxaheptacyclo[15.11.0.03,15.04,8.09,14.018,23.024,28]octacosa-1(17),3,7,9,11,13,15,18,20,22,24(28)-undecaen-16-yl)benzoate?
2,3,4,5-tetrafluoro-6-(5,5,27,27-tetramethyl-2-oxaheptacyclo[15.11.0.03,15.04,8.09,14.018,23.024,28]octacosa-1(17),3,7,9,11,13,15,18,20,22,24(28)-undecaen-16-yl)benzoate has a molecular weight of 607.62 g/mol, XLogP of 6.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-6-(5,5,27,27-tetramethyl-2-oxaheptacyclo[15.11.0.03,15.04,8.09,14.018,23.024,28]octacosa-1(17),3,7,9,11,13,15,18,20,22,24(28)-undecaen-16-yl)benzoate is sourced from PubChem (CID 59882428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).