1-chloro-4-methylbenzene;2-(2,5-difluorophenyl)-1,3-dihydroinden-2-ol;propan-1-ol

C25H27ClF2O2 — CID 142260331

IUPAC1-chloro-4-methylbenzene;2-(2,5-difluorophenyl)-1,3-dihydroinden-2-ol;propan-1-ol
SMILESCCCO.Cc1ccc(Cl)cc1.OC1(c2cc(F)ccc2F)Cc2ccccc2C1
InChIInChI=1S/C15H12F2O.C7H7Cl.C3H8O/c16-12-5-6-14(17)13(7-12)15(18)8-10-3-1-2-4-11(10)9-15;1-6-2-4-7(8)5-3-6;1-2-3-4/h1-7,18H,8-9H2;2-5H,1H3;4H,2-3H2,1H3
InChIKeyRNYJCCOQFUNOTH-UHFFFAOYSA-N
MW432.94 g/mol
LogP5.99
Rot. Bonds2

About 1-chloro-4-methylbenzene;2-(2,5-difluorophenyl)-1,3-dihydroinden-2-ol;propan-1-ol

1-chloro-4-methylbenzene;2-(2,5-difluorophenyl)-1,3-dihydroinden-2-ol;propan-1-ol (PubChem CID 142260331) has the molecular formula C25H27ClF2O2 and a molecular weight of 432.94 g/mol. Its IUPAC name is 1-chloro-4-methylbenzene;2-(2,5-difluorophenyl)-1,3-dihydroinden-2-ol;propan-1-ol.

Molecular Properties

Compound Name1-chloro-4-methylbenzene;2-(2,5-difluorophenyl)-1,3-dihydroinden-2-ol;propan-1-ol
PubChem CID142260331
Molecular FormulaC25H27ClF2O2
Molecular Weight432.94 g/mol
Exact Mass432.17
IUPAC Name1-chloro-4-methylbenzene;2-(2,5-difluorophenyl)-1,3-dihydroinden-2-ol;propan-1-ol
SMILESCCCO.Cc1ccc(Cl)cc1.OC1(c2cc(F)ccc2F)Cc2ccccc2C1
InChIInChI=1S/C15H12F2O.C7H7Cl.C3H8O/c16-12-5-6-14(17)13(7-12)15(18)8-10-3-1-2-4-11(10)9-15;1-6-2-4-7(8)5-3-6;1-2-3-4/h1-7,18H,8-9H2;2-5H,1H3;4H,2-3H2,1H3
InChIKeyRNYJCCOQFUNOTH-UHFFFAOYSA-N
XLogP5.99
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.94
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylbenzene;2-(2,5-difluorophenyl)-1,3-dihydroinden-2-ol;propan-1-ol?
The IUPAC name of 1-chloro-4-methylbenzene;2-(2,5-difluorophenyl)-1,3-dihydroinden-2-ol;propan-1-ol (CID 142260331) is 1-chloro-4-methylbenzene;2-(2,5-difluorophenyl)-1,3-dihydroinden-2-ol;propan-1-ol.
What is the SMILES notation for 1-chloro-4-methylbenzene;2-(2,5-difluorophenyl)-1,3-dihydroinden-2-ol;propan-1-ol?
The canonical SMILES for 1-chloro-4-methylbenzene;2-(2,5-difluorophenyl)-1,3-dihydroinden-2-ol;propan-1-ol is CCCO.Cc1ccc(Cl)cc1.OC1(c2cc(F)ccc2F)Cc2ccccc2C1.
What is the InChIKey of 1-chloro-4-methylbenzene;2-(2,5-difluorophenyl)-1,3-dihydroinden-2-ol;propan-1-ol?
The InChIKey is RNYJCCOQFUNOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2O.C7H7Cl.C3H8O/c16-12-5-6-14(17)13(7-12)15(18)8-10-3-1-2-4-11(10)9-15;1-6-2-4-7(8)5-3-6;1-2-3-4/h1-7,18H,8-9H2;2-5H,1H3;4H,2-3H2,1H3.
What are the key properties of 1-chloro-4-methylbenzene;2-(2,5-difluorophenyl)-1,3-dihydroinden-2-ol;propan-1-ol?
1-chloro-4-methylbenzene;2-(2,5-difluorophenyl)-1,3-dihydroinden-2-ol;propan-1-ol has a molecular weight of 432.94 g/mol, XLogP of 5.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methylbenzene;2-(2,5-difluorophenyl)-1,3-dihydroinden-2-ol;propan-1-ol is sourced from PubChem (CID 142260331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).