methyl 3-[(4-fluorophenyl)methoxy]-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate

C20H19FO3 — CID 22989984

IUPACmethyl 3-[(4-fluorophenyl)methoxy]-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate
SMILESCOC(=O)C1=Cc2cc(OCc3ccc(F)cc3)ccc2CCC1
InChIInChI=1S/C20H19FO3/c1-23-20(22)16-4-2-3-15-7-10-19(12-17(15)11-16)24-13-14-5-8-18(21)9-6-14/h5-12H,2-4,13H2,1H3
InChIKeyVSYVKTJQGKMZKG-UHFFFAOYSA-N
MW326.37 g/mol
LogP4.30
Rot. Bonds4

About methyl 3-[(4-fluorophenyl)methoxy]-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate

methyl 3-[(4-fluorophenyl)methoxy]-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate (PubChem CID 22989984) has the molecular formula C20H19FO3 and a molecular weight of 326.37 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methoxy]-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)methoxy]-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate
PubChem CID22989984
Molecular FormulaC20H19FO3
Molecular Weight326.37 g/mol
Exact Mass326.13
IUPAC Namemethyl 3-[(4-fluorophenyl)methoxy]-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate
SMILESCOC(=O)C1=Cc2cc(OCc3ccc(F)cc3)ccc2CCC1
InChIInChI=1S/C20H19FO3/c1-23-20(22)16-4-2-3-15-7-10-19(12-17(15)11-16)24-13-14-5-8-18(21)9-6-14/h5-12H,2-4,13H2,1H3
InChIKeyVSYVKTJQGKMZKG-UHFFFAOYSA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1,1-dioxo-7-[[4-(propoxymethyl)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxylate
CID 22989958
3-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide
CID 70024086
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 133199284
methyl 4-fluoro-3-[(4-fluorophenyl)methoxy]benzoate
CID 86725638
4-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-(2,4-dimethoxyphenyl)benzamide
CID 3898001
6-[(4-methoxyphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 54107064
1-fluoro-4-[(3-methoxyphenoxy)methyl]benzene
CID 59165653
N'-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-2-(4-fluorophenyl)acetohydrazide
CID 8622110
7-methoxy-3,4-dihydronaphthalene-2-carboxylic acid
CID 67598336
methyl 3-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 13318628
methyl (4S)-2-amino-4-[4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126139129
methyl 2-amino-5-[(4-methoxyphenyl)methoxy]benzoate
CID 61305630

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluorophenyl)methoxy]-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate?
The IUPAC name of methyl 3-[(4-fluorophenyl)methoxy]-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate (CID 22989984) is methyl 3-[(4-fluorophenyl)methoxy]-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)methoxy]-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)methoxy]-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate is COC(=O)C1=Cc2cc(OCc3ccc(F)cc3)ccc2CCC1.
What is the InChIKey of methyl 3-[(4-fluorophenyl)methoxy]-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate?
The InChIKey is VSYVKTJQGKMZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FO3/c1-23-20(22)16-4-2-3-15-7-10-19(12-17(15)11-16)24-13-14-5-8-18(21)9-6-14/h5-12H,2-4,13H2,1H3.
What are the key properties of methyl 3-[(4-fluorophenyl)methoxy]-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate?
methyl 3-[(4-fluorophenyl)methoxy]-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate has a molecular weight of 326.37 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)methoxy]-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate is sourced from PubChem (CID 22989984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).