methyl 6-bromo-5-[4-[[1-(3-fluoro-1,1-dihydroxypropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

C26H27BrFNO4 — CID 163262983

IUPACmethyl 6-bromo-5-[4-[[1-(3-fluoro-1,1-dihydroxypropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCC(Br)=C2c1ccc(C=C2CN(C(O)(O)CCF)C2)cc1
InChIInChI=1S/C26H27BrFNO4/c1-33-25(30)21-9-10-22-20(14-21)3-2-4-23(27)24(22)19-7-5-17(6-8-19)13-18-15-29(16-18)26(31,32)11-12-28/h5-10,13-14,31-32H,2-4,11-12,15-16H2,1H3
InChIKeyUAEQKCVWRGAISN-UHFFFAOYSA-N
MW516.41 g/mol
LogP4.66
Rot. Bonds6

About methyl 6-bromo-5-[4-[[1-(3-fluoro-1,1-dihydroxypropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

methyl 6-bromo-5-[4-[[1-(3-fluoro-1,1-dihydroxypropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (PubChem CID 163262983) has the molecular formula C26H27BrFNO4 and a molecular weight of 516.41 g/mol. Its IUPAC name is methyl 6-bromo-5-[4-[[1-(3-fluoro-1,1-dihydroxypropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-5-[4-[[1-(3-fluoro-1,1-dihydroxypropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
PubChem CID163262983
Molecular FormulaC26H27BrFNO4
Molecular Weight516.41 g/mol
Exact Mass515.11
IUPAC Namemethyl 6-bromo-5-[4-[[1-(3-fluoro-1,1-dihydroxypropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCC(Br)=C2c1ccc(C=C2CN(C(O)(O)CCF)C2)cc1
InChIInChI=1S/C26H27BrFNO4/c1-33-25(30)21-9-10-22-20(14-21)3-2-4-23(27)24(22)19-7-5-17(6-8-19)13-18-15-29(16-18)26(31,32)11-12-28/h5-10,13-14,31-32H,2-4,11-12,15-16H2,1H3
InChIKeyUAEQKCVWRGAISN-UHFFFAOYSA-N
XLogP4.66
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.41
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-bromo-5-[4-[[1-(3-fluoro-1,1-dihydroxypropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-5-[4-[[1-(3-fluoro-1,1-dihydroxypropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The IUPAC name of methyl 6-bromo-5-[4-[[1-(3-fluoro-1,1-dihydroxypropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (CID 163262983) is methyl 6-bromo-5-[4-[[1-(3-fluoro-1,1-dihydroxypropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-5-[4-[[1-(3-fluoro-1,1-dihydroxypropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The canonical SMILES for methyl 6-bromo-5-[4-[[1-(3-fluoro-1,1-dihydroxypropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is COC(=O)c1ccc2c(c1)CCCC(Br)=C2c1ccc(C=C2CN(C(O)(O)CCF)C2)cc1.
What is the InChIKey of methyl 6-bromo-5-[4-[[1-(3-fluoro-1,1-dihydroxypropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The InChIKey is UAEQKCVWRGAISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrFNO4/c1-33-25(30)21-9-10-22-20(14-21)3-2-4-23(27)24(22)19-7-5-17(6-8-19)13-18-15-29(16-18)26(31,32)11-12-28/h5-10,13-14,31-32H,2-4,11-12,15-16H2,1H3.
What are the key properties of methyl 6-bromo-5-[4-[[1-(3-fluoro-1,1-dihydroxypropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
methyl 6-bromo-5-[4-[[1-(3-fluoro-1,1-dihydroxypropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate has a molecular weight of 516.41 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-5-[4-[[1-(3-fluoro-1,1-dihydroxypropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is sourced from PubChem (CID 163262983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).