dicesium;6-(bromomethyl)-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;3-(3,5-difluorophenyl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid;ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;hydride;oxido formate

C63H71BrCs2F4O9 — CID 158090477

IUPACdicesium;6-(bromomethyl)-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;3-(3,5-difluorophenyl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid;ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;hydride;oxido formate
SMILESCC1(C)CCC(C)(C)c2cc(CBr)ccc21.CC1(C)CCC(C)(C)c2cc(COc3ccc(C(CC(=O)O)c4cc(F)cc(F)c4)cc3)ccc21.CCOC(=O)CC(c1ccc(O)cc1)c1cc(F)cc(F)c1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C30H32F2O3.C17H16F2O3.C15H21Br.CH2O3.2Cs.H/c1-29(2)11-12-30(3,4)27-13-19(5-10-26(27)29)18-35-24-8-6-20(7-9-24)25(17-28(33)34)21-14-22(31)16-23(32)15-21;1-2-22-17(21)10-16(11-3-5-15(20)6-4-11)12-7-13(18)9-14(19)8-12;1-14(2)7-8-15(3,4)13-9-11(10-16)5-6-12(13)14;2-1-4-3;;;/h5-10,13-16,25H,11-12,17-18H2,1-4H3,(H,33,34);3-9,16,20H,2,10H2,1H3;5-6,9H,7-8,10H2,1-4H3;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyQFYKYFBHSNJVOR-UHFFFAOYSA-M
MW1393.96 g/mol
LogP8.74
Rot. Bonds14

About dicesium;6-(bromomethyl)-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;3-(3,5-difluorophenyl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid;ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;hydride;oxido formate

dicesium;6-(bromomethyl)-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;3-(3,5-difluorophenyl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid;ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;hydride;oxido formate (PubChem CID 158090477) has the molecular formula C63H71BrCs2F4O9 and a molecular weight of 1393.96 g/mol. Its IUPAC name is dicesium;6-(bromomethyl)-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;3-(3,5-difluorophenyl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid;ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;hydride;oxido formate.

Molecular Properties

Compound Namedicesium;6-(bromomethyl)-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;3-(3,5-difluorophenyl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid;ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;hydride;oxido formate
PubChem CID158090477
Molecular FormulaC63H71BrCs2F4O9
Molecular Weight1393.96 g/mol
Exact Mass1392.23
IUPAC Namedicesium;6-(bromomethyl)-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;3-(3,5-difluorophenyl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid;ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;hydride;oxido formate
SMILESCC1(C)CCC(C)(C)c2cc(CBr)ccc21.CC1(C)CCC(C)(C)c2cc(COc3ccc(C(CC(=O)O)c4cc(F)cc(F)c4)cc3)ccc21.CCOC(=O)CC(c1ccc(O)cc1)c1cc(F)cc(F)c1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C30H32F2O3.C17H16F2O3.C15H21Br.CH2O3.2Cs.H/c1-29(2)11-12-30(3,4)27-13-19(5-10-26(27)29)18-35-24-8-6-20(7-9-24)25(17-28(33)34)21-14-22(31)16-23(32)15-21;1-2-22-17(21)10-16(11-3-5-15(20)6-4-11)12-7-13(18)9-14(19)8-12;1-14(2)7-8-15(3,4)13-9-11(10-16)5-6-12(13)14;2-1-4-3;;;/h5-10,13-16,25H,11-12,17-18H2,1-4H3,(H,33,34);3-9,16,20H,2,10H2,1H3;5-6,9H,7-8,10H2,1-4H3;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyQFYKYFBHSNJVOR-UHFFFAOYSA-M
XLogP8.74
TPSA142.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001393.96
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dicesium;6-(bromomethyl)-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;3-(3,5-difluorophenyl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid;ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;hydride;oxido formate with MolForge

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Related Compounds

dicesium;sodium;6-(chloromethyl)-4,4-dimethyl-2,3-dihydrochromene;(3S)-3-[4-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;hydride;methyl (3S)-3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;oxido formate;hydroxide
CID 159090031
(3S)-6-methyl-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]hept-5-enoic acid
CID 59218468
CID 162219875
CID 162219875
3-(4,5-dihydro-1,3-oxazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid
CID 143426874
3-[4-[(8,8-diethyl-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 67332531
3-(1-methyltetrazol-5-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid
CID 68686169
ethane;ethyl 3-[4-[(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate
CID 143426970
2-[3-methyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]oxiran-2-yl]acetic acid
CID 141372793
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
ethylboronic acid;ethyl (3S)-3-[4-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;(3S)-3-[4-[(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid;methane
CID 159413108
ethyl 3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoate
CID 75092145
3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoic acid
CID 59132665

Frequently Asked Questions

What is the IUPAC name of dicesium;6-(bromomethyl)-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;3-(3,5-difluorophenyl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid;ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;hydride;oxido formate?
The IUPAC name of dicesium;6-(bromomethyl)-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;3-(3,5-difluorophenyl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid;ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;hydride;oxido formate (CID 158090477) is dicesium;6-(bromomethyl)-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;3-(3,5-difluorophenyl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid;ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;hydride;oxido formate.
What is the SMILES notation for dicesium;6-(bromomethyl)-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;3-(3,5-difluorophenyl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid;ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;hydride;oxido formate?
The canonical SMILES for dicesium;6-(bromomethyl)-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;3-(3,5-difluorophenyl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid;ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;hydride;oxido formate is CC1(C)CCC(C)(C)c2cc(CBr)ccc21.CC1(C)CCC(C)(C)c2cc(COc3ccc(C(CC(=O)O)c4cc(F)cc(F)c4)cc3)ccc21.CCOC(=O)CC(c1ccc(O)cc1)c1cc(F)cc(F)c1.O=CO[O-].[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;6-(bromomethyl)-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;3-(3,5-difluorophenyl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid;ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;hydride;oxido formate?
The InChIKey is QFYKYFBHSNJVOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H32F2O3.C17H16F2O3.C15H21Br.CH2O3.2Cs.H/c1-29(2)11-12-30(3,4)27-13-19(5-10-26(27)29)18-35-24-8-6-20(7-9-24)25(17-28(33)34)21-14-22(31)16-23(32)15-21;1-2-22-17(21)10-16(11-3-5-15(20)6-4-11)12-7-13(18)9-14(19)8-12;1-14(2)7-8-15(3,4)13-9-11(10-16)5-6-12(13)14;2-1-4-3;;;/h5-10,13-16,25H,11-12,17-18H2,1-4H3,(H,33,34);3-9,16,20H,2,10H2,1H3;5-6,9H,7-8,10H2,1-4H3;1,3H;;;/q;;;;2*+1;-1/p-1.
What are the key properties of dicesium;6-(bromomethyl)-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;3-(3,5-difluorophenyl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid;ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;hydride;oxido formate?
dicesium;6-(bromomethyl)-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;3-(3,5-difluorophenyl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid;ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;hydride;oxido formate has a molecular weight of 1393.96 g/mol, XLogP of 8.74, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;6-(bromomethyl)-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;3-(3,5-difluorophenyl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid;ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;hydride;oxido formate is sourced from PubChem (CID 158090477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).