1-chloro-2-[(4-ethoxyphenyl)methyl]-4-propan-2-ylbenzene;(3S)-3-[4-[(2-chloro-5-propan-2-ylphenyl)methyl]phenoxy]oxolane;1-[(4-ethoxyphenyl)methyl]-2,4-dimethyl-5-propan-2-ylbenzene;2-(4-fluorophenyl)-5-[(2-methyl-5-propan-2-ylphenyl)methyl]thiophene;2-[(2-fluoro-5-propan-2-ylphenyl)methyl]-1-benzothiophene

C97H108Cl2F2O4S2 — CID 158607487

IUPAC1-chloro-2-[(4-ethoxyphenyl)methyl]-4-propan-2-ylbenzene;(3S)-3-[4-[(2-chloro-5-propan-2-ylphenyl)methyl]phenoxy]oxolane;1-[(4-ethoxyphenyl)methyl]-2,4-dimethyl-5-propan-2-ylbenzene;2-(4-fluorophenyl)-5-[(2-methyl-5-propan-2-ylphenyl)methyl]thiophene;2-[(2-fluoro-5-propan-2-ylphenyl)methyl]-1-benzothiophene
SMILESCC(C)c1ccc(Cl)c(Cc2ccc(O[C@H]3CCOC3)cc2)c1.CC(C)c1ccc(F)c(Cc2cc3ccccc3s2)c1.CCOc1ccc(Cc2cc(C(C)C)c(C)cc2C)cc1.CCOc1ccc(Cc2cc(C(C)C)ccc2Cl)cc1.Cc1ccc(C(C)C)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C21H21FS.C20H23ClO2.C20H26O.C18H21ClO.C18H17FS/c1-14(2)17-5-4-15(3)18(12-17)13-20-10-11-21(23-20)16-6-8-19(22)9-7-16;1-14(2)16-5-8-20(21)17(12-16)11-15-3-6-18(7-4-15)23-19-9-10-22-13-19;1-6-21-19-9-7-17(8-10-19)12-18-13-20(14(2)3)16(5)11-15(18)4;1-4-20-17-8-5-14(6-9-17)11-16-12-15(13(2)3)7-10-18(16)19;1-12(2)13-7-8-17(19)15(9-13)11-16-10-14-5-3-4-6-18(14)20-16/h4-12,14H,13H2,1-3H3;3-8,12,14,19H,9-11,13H2,1-2H3;7-11,13-14H,6,12H2,1-5H3;5-10,12-13H,4,11H2,1-3H3;3-10,12H,11H2,1-2H3/t;19-;;;/m.0.../s1
InChIKeyHWKLRGWHIDEVJA-YPVOPAHYSA-N
MW1510.96 g/mol
LogP28.42
Rot. Bonds22

About 1-chloro-2-[(4-ethoxyphenyl)methyl]-4-propan-2-ylbenzene;(3S)-3-[4-[(2-chloro-5-propan-2-ylphenyl)methyl]phenoxy]oxolane;1-[(4-ethoxyphenyl)methyl]-2,4-dimethyl-5-propan-2-ylbenzene;2-(4-fluorophenyl)-5-[(2-methyl-5-propan-2-ylphenyl)methyl]thiophene;2-[(2-fluoro-5-propan-2-ylphenyl)methyl]-1-benzothiophene

1-chloro-2-[(4-ethoxyphenyl)methyl]-4-propan-2-ylbenzene;(3S)-3-[4-[(2-chloro-5-propan-2-ylphenyl)methyl]phenoxy]oxolane;1-[(4-ethoxyphenyl)methyl]-2,4-dimethyl-5-propan-2-ylbenzene;2-(4-fluorophenyl)-5-[(2-methyl-5-propan-2-ylphenyl)methyl]thiophene;2-[(2-fluoro-5-propan-2-ylphenyl)methyl]-1-benzothiophene (PubChem CID 158607487) has the molecular formula C97H108Cl2F2O4S2 and a molecular weight of 1510.96 g/mol. Its IUPAC name is 1-chloro-2-[(4-ethoxyphenyl)methyl]-4-propan-2-ylbenzene;(3S)-3-[4-[(2-chloro-5-propan-2-ylphenyl)methyl]phenoxy]oxolane;1-[(4-ethoxyphenyl)methyl]-2,4-dimethyl-5-propan-2-ylbenzene;2-(4-fluorophenyl)-5-[(2-methyl-5-propan-2-ylphenyl)methyl]thiophene;2-[(2-fluoro-5-propan-2-ylphenyl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name1-chloro-2-[(4-ethoxyphenyl)methyl]-4-propan-2-ylbenzene;(3S)-3-[4-[(2-chloro-5-propan-2-ylphenyl)methyl]phenoxy]oxolane;1-[(4-ethoxyphenyl)methyl]-2,4-dimethyl-5-propan-2-ylbenzene;2-(4-fluorophenyl)-5-[(2-methyl-5-propan-2-ylphenyl)methyl]thiophene;2-[(2-fluoro-5-propan-2-ylphenyl)methyl]-1-benzothiophene
PubChem CID158607487
Molecular FormulaC97H108Cl2F2O4S2
Molecular Weight1510.96 g/mol
Exact Mass1508.70
IUPAC Name1-chloro-2-[(4-ethoxyphenyl)methyl]-4-propan-2-ylbenzene;(3S)-3-[4-[(2-chloro-5-propan-2-ylphenyl)methyl]phenoxy]oxolane;1-[(4-ethoxyphenyl)methyl]-2,4-dimethyl-5-propan-2-ylbenzene;2-(4-fluorophenyl)-5-[(2-methyl-5-propan-2-ylphenyl)methyl]thiophene;2-[(2-fluoro-5-propan-2-ylphenyl)methyl]-1-benzothiophene
SMILESCC(C)c1ccc(Cl)c(Cc2ccc(O[C@H]3CCOC3)cc2)c1.CC(C)c1ccc(F)c(Cc2cc3ccccc3s2)c1.CCOc1ccc(Cc2cc(C(C)C)c(C)cc2C)cc1.CCOc1ccc(Cc2cc(C(C)C)ccc2Cl)cc1.Cc1ccc(C(C)C)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C21H21FS.C20H23ClO2.C20H26O.C18H21ClO.C18H17FS/c1-14(2)17-5-4-15(3)18(12-17)13-20-10-11-21(23-20)16-6-8-19(22)9-7-16;1-14(2)16-5-8-20(21)17(12-16)11-15-3-6-18(7-4-15)23-19-9-10-22-13-19;1-6-21-19-9-7-17(8-10-19)12-18-13-20(14(2)3)16(5)11-15(18)4;1-4-20-17-8-5-14(6-9-17)11-16-12-15(13(2)3)7-10-18(16)19;1-12(2)13-7-8-17(19)15(9-13)11-16-10-14-5-3-4-6-18(14)20-16/h4-12,14H,13H2,1-3H3;3-8,12,14,19H,9-11,13H2,1-2H3;7-11,13-14H,6,12H2,1-5H3;5-10,12-13H,4,11H2,1-3H3;3-10,12H,11H2,1-2H3/t;19-;;;/m.0.../s1
InChIKeyHWKLRGWHIDEVJA-YPVOPAHYSA-N
XLogP28.42
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001510.96
LogP ≤ 528.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-chloro-2-[(4-ethoxyphenyl)methyl]-4-propan-2-ylbenzene;(3S)-3-[4-[(2-chloro-5-propan-2-ylphenyl)methyl]phenoxy]oxolane;1-[(4-ethoxyphenyl)methyl]-2,4-dimethyl-5-propan-2-ylbenzene;2-(4-fluorophenyl)-5-[(2-methyl-5-propan-2-ylphenyl)methyl]thiophene;2-[(2-fluoro-5-propan-2-ylphenyl)methyl]-1-benzothiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[(4-ethoxyphenyl)methyl]-4-propan-2-ylbenzene;(3S)-3-[4-[(2-chloro-5-propan-2-ylphenyl)methyl]phenoxy]oxolane;1-[(4-ethoxyphenyl)methyl]-2,4-dimethyl-5-propan-2-ylbenzene;2-(4-fluorophenyl)-5-[(2-methyl-5-propan-2-ylphenyl)methyl]thiophene;2-[(2-fluoro-5-propan-2-ylphenyl)methyl]-1-benzothiophene?
The IUPAC name of 1-chloro-2-[(4-ethoxyphenyl)methyl]-4-propan-2-ylbenzene;(3S)-3-[4-[(2-chloro-5-propan-2-ylphenyl)methyl]phenoxy]oxolane;1-[(4-ethoxyphenyl)methyl]-2,4-dimethyl-5-propan-2-ylbenzene;2-(4-fluorophenyl)-5-[(2-methyl-5-propan-2-ylphenyl)methyl]thiophene;2-[(2-fluoro-5-propan-2-ylphenyl)methyl]-1-benzothiophene (CID 158607487) is 1-chloro-2-[(4-ethoxyphenyl)methyl]-4-propan-2-ylbenzene;(3S)-3-[4-[(2-chloro-5-propan-2-ylphenyl)methyl]phenoxy]oxolane;1-[(4-ethoxyphenyl)methyl]-2,4-dimethyl-5-propan-2-ylbenzene;2-(4-fluorophenyl)-5-[(2-methyl-5-propan-2-ylphenyl)methyl]thiophene;2-[(2-fluoro-5-propan-2-ylphenyl)methyl]-1-benzothiophene.
What is the SMILES notation for 1-chloro-2-[(4-ethoxyphenyl)methyl]-4-propan-2-ylbenzene;(3S)-3-[4-[(2-chloro-5-propan-2-ylphenyl)methyl]phenoxy]oxolane;1-[(4-ethoxyphenyl)methyl]-2,4-dimethyl-5-propan-2-ylbenzene;2-(4-fluorophenyl)-5-[(2-methyl-5-propan-2-ylphenyl)methyl]thiophene;2-[(2-fluoro-5-propan-2-ylphenyl)methyl]-1-benzothiophene?
The canonical SMILES for 1-chloro-2-[(4-ethoxyphenyl)methyl]-4-propan-2-ylbenzene;(3S)-3-[4-[(2-chloro-5-propan-2-ylphenyl)methyl]phenoxy]oxolane;1-[(4-ethoxyphenyl)methyl]-2,4-dimethyl-5-propan-2-ylbenzene;2-(4-fluorophenyl)-5-[(2-methyl-5-propan-2-ylphenyl)methyl]thiophene;2-[(2-fluoro-5-propan-2-ylphenyl)methyl]-1-benzothiophene is CC(C)c1ccc(Cl)c(Cc2ccc(O[C@H]3CCOC3)cc2)c1.CC(C)c1ccc(F)c(Cc2cc3ccccc3s2)c1.CCOc1ccc(Cc2cc(C(C)C)c(C)cc2C)cc1.CCOc1ccc(Cc2cc(C(C)C)ccc2Cl)cc1.Cc1ccc(C(C)C)cc1Cc1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of 1-chloro-2-[(4-ethoxyphenyl)methyl]-4-propan-2-ylbenzene;(3S)-3-[4-[(2-chloro-5-propan-2-ylphenyl)methyl]phenoxy]oxolane;1-[(4-ethoxyphenyl)methyl]-2,4-dimethyl-5-propan-2-ylbenzene;2-(4-fluorophenyl)-5-[(2-methyl-5-propan-2-ylphenyl)methyl]thiophene;2-[(2-fluoro-5-propan-2-ylphenyl)methyl]-1-benzothiophene?
The InChIKey is HWKLRGWHIDEVJA-YPVOPAHYSA-N. The full InChI is InChI=1S/C21H21FS.C20H23ClO2.C20H26O.C18H21ClO.C18H17FS/c1-14(2)17-5-4-15(3)18(12-17)13-20-10-11-21(23-20)16-6-8-19(22)9-7-16;1-14(2)16-5-8-20(21)17(12-16)11-15-3-6-18(7-4-15)23-19-9-10-22-13-19;1-6-21-19-9-7-17(8-10-19)12-18-13-20(14(2)3)16(5)11-15(18)4;1-4-20-17-8-5-14(6-9-17)11-16-12-15(13(2)3)7-10-18(16)19;1-12(2)13-7-8-17(19)15(9-13)11-16-10-14-5-3-4-6-18(14)20-16/h4-12,14H,13H2,1-3H3;3-8,12,14,19H,9-11,13H2,1-2H3;7-11,13-14H,6,12H2,1-5H3;5-10,12-13H,4,11H2,1-3H3;3-10,12H,11H2,1-2H3/t;19-;;;/m.0.../s1.
What are the key properties of 1-chloro-2-[(4-ethoxyphenyl)methyl]-4-propan-2-ylbenzene;(3S)-3-[4-[(2-chloro-5-propan-2-ylphenyl)methyl]phenoxy]oxolane;1-[(4-ethoxyphenyl)methyl]-2,4-dimethyl-5-propan-2-ylbenzene;2-(4-fluorophenyl)-5-[(2-methyl-5-propan-2-ylphenyl)methyl]thiophene;2-[(2-fluoro-5-propan-2-ylphenyl)methyl]-1-benzothiophene?
1-chloro-2-[(4-ethoxyphenyl)methyl]-4-propan-2-ylbenzene;(3S)-3-[4-[(2-chloro-5-propan-2-ylphenyl)methyl]phenoxy]oxolane;1-[(4-ethoxyphenyl)methyl]-2,4-dimethyl-5-propan-2-ylbenzene;2-(4-fluorophenyl)-5-[(2-methyl-5-propan-2-ylphenyl)methyl]thiophene;2-[(2-fluoro-5-propan-2-ylphenyl)methyl]-1-benzothiophene has a molecular weight of 1510.96 g/mol, XLogP of 28.42, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[(4-ethoxyphenyl)methyl]-4-propan-2-ylbenzene;(3S)-3-[4-[(2-chloro-5-propan-2-ylphenyl)methyl]phenoxy]oxolane;1-[(4-ethoxyphenyl)methyl]-2,4-dimethyl-5-propan-2-ylbenzene;2-(4-fluorophenyl)-5-[(2-methyl-5-propan-2-ylphenyl)methyl]thiophene;2-[(2-fluoro-5-propan-2-ylphenyl)methyl]-1-benzothiophene is sourced from PubChem (CID 158607487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).