4-[2-(4-butan-2-yloxyphenyl)propan-2-yl]phenol;ethane;fluoromethane;propane;[4-[4-[2,3,5,6-tetrafluoro-4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5-trifluoro-4-(1-fluoropropyl)cyclopenta-1,3-dien-1-yl]methanone

C70H77F9O7 — CID 143959662

IUPAC4-[2-(4-butan-2-yloxyphenyl)propan-2-yl]phenol;ethane;fluoromethane;propane;[4-[4-[2,3,5,6-tetrafluoro-4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5-trifluoro-4-(1-fluoropropyl)cyclopenta-1,3-dien-1-yl]methanone
SMILESCC.CC.CCC.CCC(C)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1.CCC(F)C1=C(F)C(F)=C(C(=O)c2ccc(Oc3ccc(C(=O)c4c(F)c(F)c(Oc5ccc(C(C)(C)c6ccc(O)cc6)cc5)c(F)c4F)cc3)cc2)C1F.CF
InChIInChI=1S/C43H30F8O5.C19H24O2.C3H8.2C2H6.CH3F/c1-4-29(44)30-33(45)31(35(47)34(30)46)40(53)21-5-15-26(16-6-21)55-27-17-7-22(8-18-27)41(54)32-36(48)38(50)42(39(51)37(32)49)56-28-19-11-24(12-20-28)43(2,3)23-9-13-25(52)14-10-23;1-5-14(2)21-18-12-8-16(9-13-18)19(3,4)15-6-10-17(20)11-7-15;1-3-2;3*1-2/h5-20,29,33,52H,4H2,1-3H3;6-14,20H,5H2,1-4H3;3H2,1-2H3;2*1-2H3;1H3
InChIKeyCHRUHSAUXARUGU-UHFFFAOYSA-N
MW1201.36 g/mol
LogP20.77
Rot. Bonds17

About 4-[2-(4-butan-2-yloxyphenyl)propan-2-yl]phenol;ethane;fluoromethane;propane;[4-[4-[2,3,5,6-tetrafluoro-4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5-trifluoro-4-(1-fluoropropyl)cyclopenta-1,3-dien-1-yl]methanone

4-[2-(4-butan-2-yloxyphenyl)propan-2-yl]phenol;ethane;fluoromethane;propane;[4-[4-[2,3,5,6-tetrafluoro-4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5-trifluoro-4-(1-fluoropropyl)cyclopenta-1,3-dien-1-yl]methanone (PubChem CID 143959662) has the molecular formula C70H77F9O7 and a molecular weight of 1201.36 g/mol. Its IUPAC name is 4-[2-(4-butan-2-yloxyphenyl)propan-2-yl]phenol;ethane;fluoromethane;propane;[4-[4-[2,3,5,6-tetrafluoro-4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5-trifluoro-4-(1-fluoropropyl)cyclopenta-1,3-dien-1-yl]methanone.

Molecular Properties

Compound Name4-[2-(4-butan-2-yloxyphenyl)propan-2-yl]phenol;ethane;fluoromethane;propane;[4-[4-[2,3,5,6-tetrafluoro-4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5-trifluoro-4-(1-fluoropropyl)cyclopenta-1,3-dien-1-yl]methanone
PubChem CID143959662
Molecular FormulaC70H77F9O7
Molecular Weight1201.36 g/mol
Exact Mass1200.55
IUPAC Name4-[2-(4-butan-2-yloxyphenyl)propan-2-yl]phenol;ethane;fluoromethane;propane;[4-[4-[2,3,5,6-tetrafluoro-4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5-trifluoro-4-(1-fluoropropyl)cyclopenta-1,3-dien-1-yl]methanone
SMILESCC.CC.CCC.CCC(C)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1.CCC(F)C1=C(F)C(F)=C(C(=O)c2ccc(Oc3ccc(C(=O)c4c(F)c(F)c(Oc5ccc(C(C)(C)c6ccc(O)cc6)cc5)c(F)c4F)cc3)cc2)C1F.CF
InChIInChI=1S/C43H30F8O5.C19H24O2.C3H8.2C2H6.CH3F/c1-4-29(44)30-33(45)31(35(47)34(30)46)40(53)21-5-15-26(16-6-21)55-27-17-7-22(8-18-27)41(54)32-36(48)38(50)42(39(51)37(32)49)56-28-19-11-24(12-20-28)43(2,3)23-9-13-25(52)14-10-23;1-5-14(2)21-18-12-8-16(9-13-18)19(3,4)15-6-10-17(20)11-7-15;1-3-2;3*1-2/h5-20,29,33,52H,4H2,1-3H3;6-14,20H,5H2,1-4H3;3H2,1-2H3;2*1-2H3;1H3
InChIKeyCHRUHSAUXARUGU-UHFFFAOYSA-N
XLogP20.77
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001201.36
LogP ≤ 520.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-[2-(4-butan-2-yloxyphenyl)propan-2-yl]phenol;ethane;fluoromethane;propane;[4-[4-[2,3,5,6-tetrafluoro-4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5-trifluoro-4-(1-fluoropropyl)cyclopenta-1,3-dien-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-butan-2-yloxyphenyl)propan-2-yl]phenol;ethane;fluoromethane;propane;[4-[4-[2,3,5,6-tetrafluoro-4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5-trifluoro-4-(1-fluoropropyl)cyclopenta-1,3-dien-1-yl]methanone?
The IUPAC name of 4-[2-(4-butan-2-yloxyphenyl)propan-2-yl]phenol;ethane;fluoromethane;propane;[4-[4-[2,3,5,6-tetrafluoro-4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5-trifluoro-4-(1-fluoropropyl)cyclopenta-1,3-dien-1-yl]methanone (CID 143959662) is 4-[2-(4-butan-2-yloxyphenyl)propan-2-yl]phenol;ethane;fluoromethane;propane;[4-[4-[2,3,5,6-tetrafluoro-4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5-trifluoro-4-(1-fluoropropyl)cyclopenta-1,3-dien-1-yl]methanone.
What is the SMILES notation for 4-[2-(4-butan-2-yloxyphenyl)propan-2-yl]phenol;ethane;fluoromethane;propane;[4-[4-[2,3,5,6-tetrafluoro-4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5-trifluoro-4-(1-fluoropropyl)cyclopenta-1,3-dien-1-yl]methanone?
The canonical SMILES for 4-[2-(4-butan-2-yloxyphenyl)propan-2-yl]phenol;ethane;fluoromethane;propane;[4-[4-[2,3,5,6-tetrafluoro-4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5-trifluoro-4-(1-fluoropropyl)cyclopenta-1,3-dien-1-yl]methanone is CC.CC.CCC.CCC(C)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1.CCC(F)C1=C(F)C(F)=C(C(=O)c2ccc(Oc3ccc(C(=O)c4c(F)c(F)c(Oc5ccc(C(C)(C)c6ccc(O)cc6)cc5)c(F)c4F)cc3)cc2)C1F.CF.
What is the InChIKey of 4-[2-(4-butan-2-yloxyphenyl)propan-2-yl]phenol;ethane;fluoromethane;propane;[4-[4-[2,3,5,6-tetrafluoro-4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5-trifluoro-4-(1-fluoropropyl)cyclopenta-1,3-dien-1-yl]methanone?
The InChIKey is CHRUHSAUXARUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30F8O5.C19H24O2.C3H8.2C2H6.CH3F/c1-4-29(44)30-33(45)31(35(47)34(30)46)40(53)21-5-15-26(16-6-21)55-27-17-7-22(8-18-27)41(54)32-36(48)38(50)42(39(51)37(32)49)56-28-19-11-24(12-20-28)43(2,3)23-9-13-25(52)14-10-23;1-5-14(2)21-18-12-8-16(9-13-18)19(3,4)15-6-10-17(20)11-7-15;1-3-2;3*1-2/h5-20,29,33,52H,4H2,1-3H3;6-14,20H,5H2,1-4H3;3H2,1-2H3;2*1-2H3;1H3.
What are the key properties of 4-[2-(4-butan-2-yloxyphenyl)propan-2-yl]phenol;ethane;fluoromethane;propane;[4-[4-[2,3,5,6-tetrafluoro-4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5-trifluoro-4-(1-fluoropropyl)cyclopenta-1,3-dien-1-yl]methanone?
4-[2-(4-butan-2-yloxyphenyl)propan-2-yl]phenol;ethane;fluoromethane;propane;[4-[4-[2,3,5,6-tetrafluoro-4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5-trifluoro-4-(1-fluoropropyl)cyclopenta-1,3-dien-1-yl]methanone has a molecular weight of 1201.36 g/mol, XLogP of 20.77, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butan-2-yloxyphenyl)propan-2-yl]phenol;ethane;fluoromethane;propane;[4-[4-[2,3,5,6-tetrafluoro-4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5-trifluoro-4-(1-fluoropropyl)cyclopenta-1,3-dien-1-yl]methanone is sourced from PubChem (CID 143959662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).