methyl 5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

C26H28F3NO2 — CID 163262391

IUPACmethyl 5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCC=C2c1ccc(CC2CN(CCC(F)(F)F)C2)cc1
InChIInChI=1S/C26H28F3NO2/c1-32-25(31)22-10-11-24-21(15-22)4-2-3-5-23(24)20-8-6-18(7-9-20)14-19-16-30(17-19)13-12-26(27,28)29/h5-11,15,19H,2-4,12-14,16-17H2,1H3
InChIKeyKAYNRINNXOEOSA-UHFFFAOYSA-N
MW443.51 g/mol
LogP5.67
Rot. Bonds6

About methyl 5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

methyl 5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (PubChem CID 163262391) has the molecular formula C26H28F3NO2 and a molecular weight of 443.51 g/mol. Its IUPAC name is methyl 5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
PubChem CID163262391
Molecular FormulaC26H28F3NO2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Namemethyl 5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCC=C2c1ccc(CC2CN(CCC(F)(F)F)C2)cc1
InChIInChI=1S/C26H28F3NO2/c1-32-25(31)22-10-11-24-21(15-22)4-2-3-5-23(24)20-8-6-18(7-9-20)14-19-16-30(17-19)13-12-26(27,28)29/h5-11,15,19H,2-4,12-14,16-17H2,1H3
InChIKeyKAYNRINNXOEOSA-UHFFFAOYSA-N
XLogP5.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The IUPAC name of methyl 5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (CID 163262391) is methyl 5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The canonical SMILES for methyl 5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is COC(=O)c1ccc2c(c1)CCCC=C2c1ccc(CC2CN(CCC(F)(F)F)C2)cc1.
What is the InChIKey of methyl 5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The InChIKey is KAYNRINNXOEOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO2/c1-32-25(31)22-10-11-24-21(15-22)4-2-3-5-23(24)20-8-6-18(7-9-20)14-19-16-30(17-19)13-12-26(27,28)29/h5-11,15,19H,2-4,12-14,16-17H2,1H3.
What are the key properties of methyl 5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
methyl 5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate has a molecular weight of 443.51 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is sourced from PubChem (CID 163262391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).