methyl 3-fluoro-5-[(2R)-2-methoxy-2-[2-(trifluoromethyl)phenyl]acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate

C26H18F4O5S — CID 70548863

IUPACmethyl 3-fluoro-5-[(2R)-2-methoxy-2-[2-(trifluoromethyl)phenyl]acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)Sc1ccc(F)cc1C(OC(=O)[C@H](OC)c1ccccc1C(F)(F)F)=C2
InChIInChI=1S/C26H18F4O5S/c1-33-23(17-5-3-4-6-19(17)26(28,29)30)25(32)35-20-11-14-7-8-15(24(31)34-2)12-22(14)36-21-10-9-16(27)13-18(20)21/h3-13,23H,1-2H3/t23-/m1/s1
InChIKeyBZSAKMPINKUJKM-HSZRJFAPSA-N
MW518.48 g/mol
LogP6.52
Rot. Bonds5

About methyl 3-fluoro-5-[(2R)-2-methoxy-2-[2-(trifluoromethyl)phenyl]acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate

methyl 3-fluoro-5-[(2R)-2-methoxy-2-[2-(trifluoromethyl)phenyl]acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate (PubChem CID 70548863) has the molecular formula C26H18F4O5S and a molecular weight of 518.48 g/mol. Its IUPAC name is methyl 3-fluoro-5-[(2R)-2-methoxy-2-[2-(trifluoromethyl)phenyl]acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-5-[(2R)-2-methoxy-2-[2-(trifluoromethyl)phenyl]acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate
PubChem CID70548863
Molecular FormulaC26H18F4O5S
Molecular Weight518.48 g/mol
Exact Mass518.08
IUPAC Namemethyl 3-fluoro-5-[(2R)-2-methoxy-2-[2-(trifluoromethyl)phenyl]acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)Sc1ccc(F)cc1C(OC(=O)[C@H](OC)c1ccccc1C(F)(F)F)=C2
InChIInChI=1S/C26H18F4O5S/c1-33-23(17-5-3-4-6-19(17)26(28,29)30)25(32)35-20-11-14-7-8-15(24(31)34-2)12-22(14)36-21-10-9-16(27)13-18(20)21/h3-13,23H,1-2H3/t23-/m1/s1
InChIKeyBZSAKMPINKUJKM-HSZRJFAPSA-N
XLogP6.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.48
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-5-[(2R)-2-methoxy-2-[2-(trifluoromethyl)phenyl]acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate?
The IUPAC name of methyl 3-fluoro-5-[(2R)-2-methoxy-2-[2-(trifluoromethyl)phenyl]acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate (CID 70548863) is methyl 3-fluoro-5-[(2R)-2-methoxy-2-[2-(trifluoromethyl)phenyl]acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate.
What is the SMILES notation for methyl 3-fluoro-5-[(2R)-2-methoxy-2-[2-(trifluoromethyl)phenyl]acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate?
The canonical SMILES for methyl 3-fluoro-5-[(2R)-2-methoxy-2-[2-(trifluoromethyl)phenyl]acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate is COC(=O)c1ccc2c(c1)Sc1ccc(F)cc1C(OC(=O)[C@H](OC)c1ccccc1C(F)(F)F)=C2.
What is the InChIKey of methyl 3-fluoro-5-[(2R)-2-methoxy-2-[2-(trifluoromethyl)phenyl]acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate?
The InChIKey is BZSAKMPINKUJKM-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H18F4O5S/c1-33-23(17-5-3-4-6-19(17)26(28,29)30)25(32)35-20-11-14-7-8-15(24(31)34-2)12-22(14)36-21-10-9-16(27)13-18(20)21/h3-13,23H,1-2H3/t23-/m1/s1.
What are the key properties of methyl 3-fluoro-5-[(2R)-2-methoxy-2-[2-(trifluoromethyl)phenyl]acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate?
methyl 3-fluoro-5-[(2R)-2-methoxy-2-[2-(trifluoromethyl)phenyl]acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate has a molecular weight of 518.48 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-5-[(2R)-2-methoxy-2-[2-(trifluoromethyl)phenyl]acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate is sourced from PubChem (CID 70548863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).