5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromene;fluoro 3-fluoro-4,5-bis(phenylmethoxy)benzoate

C71H60F2O10 — CID 166479798

IUPAC5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromene;fluoro 3-fluoro-4,5-bis(phenylmethoxy)benzoate
SMILESO=C(OF)c1cc(F)c(OCc2ccccc2)c(OCc2ccccc2)c1.c1ccc(COc2cc(OCc3ccccc3)c3c(c2)OC(c2cc(OCc4ccccc4)c(OCc4ccccc4)c(OCc4ccccc4)c2)CC3)cc1
InChIInChI=1S/C50H44O6.C21H16F2O4/c1-6-16-37(17-7-1)32-51-43-30-46(52-33-38-18-8-2-9-19-38)44-26-27-45(56-47(44)31-43)42-28-48(53-34-39-20-10-3-11-21-39)50(55-36-41-24-14-5-15-25-41)49(29-42)54-35-40-22-12-4-13-23-40;22-18-11-17(21(24)27-23)12-19(25-13-15-7-3-1-4-8-15)20(18)26-14-16-9-5-2-6-10-16/h1-25,28-31,45H,26-27,32-36H2;1-12H,13-14H2
InChIKeyTWEPCSWEFNVGFD-UHFFFAOYSA-N
MW1111.25 g/mol
LogP16.67
Rot. Bonds23

About 5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromene;fluoro 3-fluoro-4,5-bis(phenylmethoxy)benzoate

5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromene;fluoro 3-fluoro-4,5-bis(phenylmethoxy)benzoate (PubChem CID 166479798) has the molecular formula C71H60F2O10 and a molecular weight of 1111.25 g/mol. Its IUPAC name is 5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromene;fluoro 3-fluoro-4,5-bis(phenylmethoxy)benzoate.

Molecular Properties

Compound Name5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromene;fluoro 3-fluoro-4,5-bis(phenylmethoxy)benzoate
PubChem CID166479798
Molecular FormulaC71H60F2O10
Molecular Weight1111.25 g/mol
Exact Mass1110.42
IUPAC Name5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromene;fluoro 3-fluoro-4,5-bis(phenylmethoxy)benzoate
SMILESO=C(OF)c1cc(F)c(OCc2ccccc2)c(OCc2ccccc2)c1.c1ccc(COc2cc(OCc3ccccc3)c3c(c2)OC(c2cc(OCc4ccccc4)c(OCc4ccccc4)c(OCc4ccccc4)c2)CC3)cc1
InChIInChI=1S/C50H44O6.C21H16F2O4/c1-6-16-37(17-7-1)32-51-43-30-46(52-33-38-18-8-2-9-19-38)44-26-27-45(56-47(44)31-43)42-28-48(53-34-39-20-10-3-11-21-39)50(55-36-41-24-14-5-15-25-41)49(29-42)54-35-40-22-12-4-13-23-40;22-18-11-17(21(24)27-23)12-19(25-13-15-7-3-1-4-8-15)20(18)26-14-16-9-5-2-6-10-16/h1-25,28-31,45H,26-27,32-36H2;1-12H,13-14H2
InChIKeyTWEPCSWEFNVGFD-UHFFFAOYSA-N
XLogP16.67
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.25
LogP ≤ 516.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromene;1-cyclobutylpropan-1-one
CID 143387100
[(2R,3S)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] 3,5-bis(phenylmethoxy)benzoate
CID 87678495
[(2S,3R)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] 4-hydroxycyclohexane-1-carboxylate
CID 166479692
2-[3-methyl-4,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one
CID 58757511
3-fluoro-N-methoxy-N-methyl-4,5-bis(phenylmethoxy)benzamide
CID 118460227
(2S,3S)-2-phenyl-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-ol
CID 67772487
[(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate
CID 24827283
[(2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-4-(2-ethoxyethoxy)-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-tris(phenylmethoxy)benzoate
CID 164670475
5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromene
CID 123448415
[(2R,3R,4S)-4-(2-hydroxyethoxy)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] acetate
CID 177496265
[(2S,3R)-2-(2-fluoro-3,4,5-trihydroxyphenyl)-5-hydroxy-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 166479812
2-[3-fluoro-4,5-bis(phenylmethoxy)phenyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoacetamide
CID 123153445

Frequently Asked Questions

What is the IUPAC name of 5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromene;fluoro 3-fluoro-4,5-bis(phenylmethoxy)benzoate?
The IUPAC name of 5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromene;fluoro 3-fluoro-4,5-bis(phenylmethoxy)benzoate (CID 166479798) is 5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromene;fluoro 3-fluoro-4,5-bis(phenylmethoxy)benzoate.
What is the SMILES notation for 5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromene;fluoro 3-fluoro-4,5-bis(phenylmethoxy)benzoate?
The canonical SMILES for 5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromene;fluoro 3-fluoro-4,5-bis(phenylmethoxy)benzoate is O=C(OF)c1cc(F)c(OCc2ccccc2)c(OCc2ccccc2)c1.c1ccc(COc2cc(OCc3ccccc3)c3c(c2)OC(c2cc(OCc4ccccc4)c(OCc4ccccc4)c(OCc4ccccc4)c2)CC3)cc1.
What is the InChIKey of 5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromene;fluoro 3-fluoro-4,5-bis(phenylmethoxy)benzoate?
The InChIKey is TWEPCSWEFNVGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44O6.C21H16F2O4/c1-6-16-37(17-7-1)32-51-43-30-46(52-33-38-18-8-2-9-19-38)44-26-27-45(56-47(44)31-43)42-28-48(53-34-39-20-10-3-11-21-39)50(55-36-41-24-14-5-15-25-41)49(29-42)54-35-40-22-12-4-13-23-40;22-18-11-17(21(24)27-23)12-19(25-13-15-7-3-1-4-8-15)20(18)26-14-16-9-5-2-6-10-16/h1-25,28-31,45H,26-27,32-36H2;1-12H,13-14H2.
What are the key properties of 5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromene;fluoro 3-fluoro-4,5-bis(phenylmethoxy)benzoate?
5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromene;fluoro 3-fluoro-4,5-bis(phenylmethoxy)benzoate has a molecular weight of 1111.25 g/mol, XLogP of 16.67, 23 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromene;fluoro 3-fluoro-4,5-bis(phenylmethoxy)benzoate is sourced from PubChem (CID 166479798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).