[(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-tris(phenylmethoxy)benzoate

C74H64FNO12 — CID 166479678

IUPAC[(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-tris(phenylmethoxy)benzoate
SMILESCCNC(=O)Oc1c(OCc2ccccc2)cc([C@@H]2Oc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3C[C@H]2OC(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2F)cc1OCc1ccccc1
InChIInChI=1S/C74H64FNO12/c1-2-76-74(78)88-70-64(81-46-53-28-14-5-15-29-53)38-58(39-65(70)82-47-54-30-16-6-17-31-54)69-67(42-60-62(80-45-52-26-12-4-13-27-52)40-59(41-63(60)86-69)79-44-51-24-10-3-11-25-51)87-73(77)61-43-66(83-48-55-32-18-7-19-33-55)71(84-49-56-34-20-8-21-35-56)72(68(61)75)85-50-57-36-22-9-23-37-57/h3-41,43,67,69H,2,42,44-50H2,1H3,(H,76,78)/t67-,69+/m1/s1
InChIKeyYQRFXFNUDLKXPZ-ADGMRGLJSA-N
MW1178.32 g/mol
LogP15.89
Rot. Bonds26

About [(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-tris(phenylmethoxy)benzoate

[(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-tris(phenylmethoxy)benzoate (PubChem CID 166479678) has the molecular formula C74H64FNO12 and a molecular weight of 1178.32 g/mol. Its IUPAC name is [(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-tris(phenylmethoxy)benzoate.

Molecular Properties

Compound Name[(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-tris(phenylmethoxy)benzoate
PubChem CID166479678
Molecular FormulaC74H64FNO12
Molecular Weight1178.32 g/mol
Exact Mass1177.44
IUPAC Name[(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-tris(phenylmethoxy)benzoate
SMILESCCNC(=O)Oc1c(OCc2ccccc2)cc([C@@H]2Oc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3C[C@H]2OC(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2F)cc1OCc1ccccc1
InChIInChI=1S/C74H64FNO12/c1-2-76-74(78)88-70-64(81-46-53-28-14-5-15-29-53)38-58(39-65(70)82-47-54-30-16-6-17-31-54)69-67(42-60-62(80-45-52-26-12-4-13-27-52)40-59(41-63(60)86-69)79-44-51-24-10-3-11-25-51)87-73(77)61-43-66(83-48-55-32-18-7-19-33-55)71(84-49-56-34-20-8-21-35-56)72(68(61)75)85-50-57-36-22-9-23-37-57/h3-41,43,67,69H,2,42,44-50H2,1H3,(H,76,78)/t67-,69+/m1/s1
InChIKeyYQRFXFNUDLKXPZ-ADGMRGLJSA-N
XLogP15.89
TPSA138.47 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001178.32
LogP ≤ 515.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-tris(phenylmethoxy)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-tris(phenylmethoxy)benzoate?
The IUPAC name of [(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-tris(phenylmethoxy)benzoate (CID 166479678) is [(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-tris(phenylmethoxy)benzoate.
What is the SMILES notation for [(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-tris(phenylmethoxy)benzoate?
The canonical SMILES for [(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-tris(phenylmethoxy)benzoate is CCNC(=O)Oc1c(OCc2ccccc2)cc([C@@H]2Oc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3C[C@H]2OC(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2F)cc1OCc1ccccc1.
What is the InChIKey of [(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-tris(phenylmethoxy)benzoate?
The InChIKey is YQRFXFNUDLKXPZ-ADGMRGLJSA-N. The full InChI is InChI=1S/C74H64FNO12/c1-2-76-74(78)88-70-64(81-46-53-28-14-5-15-29-53)38-58(39-65(70)82-47-54-30-16-6-17-31-54)69-67(42-60-62(80-45-52-26-12-4-13-27-52)40-59(41-63(60)86-69)79-44-51-24-10-3-11-25-51)87-73(77)61-43-66(83-48-55-32-18-7-19-33-55)71(84-49-56-34-20-8-21-35-56)72(68(61)75)85-50-57-36-22-9-23-37-57/h3-41,43,67,69H,2,42,44-50H2,1H3,(H,76,78)/t67-,69+/m1/s1.
What are the key properties of [(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-tris(phenylmethoxy)benzoate?
[(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-tris(phenylmethoxy)benzoate has a molecular weight of 1178.32 g/mol, XLogP of 15.89, 26 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-tris(phenylmethoxy)benzoate is sourced from PubChem (CID 166479678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).