trans-(1S,2S)-2-[2-fluoro-4-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid

C30H31FO7S — CID 86271872

IUPACtrans-(1S,2S)-2-[2-fluoro-4-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(OCCCS(C)(=O)=O)cc2c1-c1cc(COc3ccc([C@H]4C[C@@H]4C(=O)O)c(F)c3)ccc1OCC2
InChIInChI=1S/C30H31FO7S/c1-18-12-22(36-9-3-11-39(2,34)35)14-20-8-10-37-28-7-4-19(13-26(28)29(18)20)17-38-21-5-6-23(27(31)15-21)24-16-25(24)30(32)33/h4-7,12-15,24-25H,3,8-11,16-17H2,1-2H3,(H,32,33)/t24-,25+/m1/s1
InChIKeySQFBENJSPXRAHK-RPBOFIJWSA-N
MW554.64 g/mol
LogP5.32
Rot. Bonds10

About trans-(1S,2S)-2-[2-fluoro-4-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[2-fluoro-4-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 86271872) has the molecular formula C30H31FO7S and a molecular weight of 554.64 g/mol. Its IUPAC name is trans-(1S,2S)-2-[2-fluoro-4-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[2-fluoro-4-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid
PubChem CID86271872
Molecular FormulaC30H31FO7S
Molecular Weight554.64 g/mol
Exact Mass554.18
IUPAC Nametrans-(1S,2S)-2-[2-fluoro-4-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(OCCCS(C)(=O)=O)cc2c1-c1cc(COc3ccc([C@H]4C[C@@H]4C(=O)O)c(F)c3)ccc1OCC2
InChIInChI=1S/C30H31FO7S/c1-18-12-22(36-9-3-11-39(2,34)35)14-20-8-10-37-28-7-4-19(13-26(28)29(18)20)17-38-21-5-6-23(27(31)15-21)24-16-25(24)30(32)33/h4-7,12-15,24-25H,3,8-11,16-17H2,1-2H3,(H,32,33)/t24-,25+/m1/s1
InChIKeySQFBENJSPXRAHK-RPBOFIJWSA-N
XLogP5.32
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze trans-(1S,2S)-2-[2-fluoro-4-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[2-fluoro-4-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[2-fluoro-4-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid (CID 86271872) is trans-(1S,2S)-2-[2-fluoro-4-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[2-fluoro-4-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[2-fluoro-4-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid is Cc1cc(OCCCS(C)(=O)=O)cc2c1-c1cc(COc3ccc([C@H]4C[C@@H]4C(=O)O)c(F)c3)ccc1OCC2.
What is the InChIKey of trans-(1S,2S)-2-[2-fluoro-4-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is SQFBENJSPXRAHK-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H31FO7S/c1-18-12-22(36-9-3-11-39(2,34)35)14-20-8-10-37-28-7-4-19(13-26(28)29(18)20)17-38-21-5-6-23(27(31)15-21)24-16-25(24)30(32)33/h4-7,12-15,24-25H,3,8-11,16-17H2,1-2H3,(H,32,33)/t24-,25+/m1/s1.
What are the key properties of trans-(1S,2S)-2-[2-fluoro-4-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[2-fluoro-4-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 554.64 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[2-fluoro-4-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 86271872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).