1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-indene;4-propan-2-ylnaphthalen-2-ol

C63H76Cl2F2O3 — CID 165054892

IUPAC1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-indene;4-propan-2-ylnaphthalen-2-ol
SMILESCC(C)c1c(O)cccc1Cl.CC(C)c1c(O)cccc1F.CC(C)c1cc(O)cc2ccccc12.CC(C)c1ccccc1F.Cc1ccc(Cl)c(C(C)C)c1.Cc1ccc2c(c1C(C)C)C=CC2
InChIInChI=1S/C13H14O.C13H16.C10H13Cl.C9H11ClO.C9H11FO.C9H11F/c1-9(2)13-8-11(14)7-10-5-3-4-6-12(10)13;1-9(2)13-10(3)7-8-11-5-4-6-12(11)13;1-7(2)9-6-8(3)4-5-10(9)11;2*1-6(2)9-7(10)4-3-5-8(9)11;1-7(2)8-5-3-4-6-9(8)10/h3-9,14H,1-2H3;4,6-9H,5H2,1-3H3;4-7H,1-3H3;2*3-6,11H,1-2H3;3-7H,1-2H3
InChIKeyQGECVCFYNNDGEP-UHFFFAOYSA-N
MW990.20 g/mol
LogP19.90
Rot. Bonds6

About 1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-indene;4-propan-2-ylnaphthalen-2-ol

1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-indene;4-propan-2-ylnaphthalen-2-ol (PubChem CID 165054892) has the molecular formula C63H76Cl2F2O3 and a molecular weight of 990.20 g/mol. Its IUPAC name is 1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-indene;4-propan-2-ylnaphthalen-2-ol.

Molecular Properties

Compound Name1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-indene;4-propan-2-ylnaphthalen-2-ol
PubChem CID165054892
Molecular FormulaC63H76Cl2F2O3
Molecular Weight990.20 g/mol
Exact Mass988.51
IUPAC Name1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-indene;4-propan-2-ylnaphthalen-2-ol
SMILESCC(C)c1c(O)cccc1Cl.CC(C)c1c(O)cccc1F.CC(C)c1cc(O)cc2ccccc12.CC(C)c1ccccc1F.Cc1ccc(Cl)c(C(C)C)c1.Cc1ccc2c(c1C(C)C)C=CC2
InChIInChI=1S/C13H14O.C13H16.C10H13Cl.C9H11ClO.C9H11FO.C9H11F/c1-9(2)13-8-11(14)7-10-5-3-4-6-12(10)13;1-9(2)13-10(3)7-8-11-5-4-6-12(11)13;1-7(2)9-6-8(3)4-5-10(9)11;2*1-6(2)9-7(10)4-3-5-8(9)11;1-7(2)8-5-3-4-6-9(8)10/h3-9,14H,1-2H3;4,6-9H,5H2,1-3H3;4-7H,1-3H3;2*3-6,11H,1-2H3;3-7H,1-2H3
InChIKeyQGECVCFYNNDGEP-UHFFFAOYSA-N
XLogP19.90
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.20
LogP ≤ 519.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-indene;4-propan-2-ylnaphthalen-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-indene;4-propan-2-ylnaphthalen-2-ol?
The IUPAC name of 1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-indene;4-propan-2-ylnaphthalen-2-ol (CID 165054892) is 1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-indene;4-propan-2-ylnaphthalen-2-ol.
What is the SMILES notation for 1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-indene;4-propan-2-ylnaphthalen-2-ol?
The canonical SMILES for 1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-indene;4-propan-2-ylnaphthalen-2-ol is CC(C)c1c(O)cccc1Cl.CC(C)c1c(O)cccc1F.CC(C)c1cc(O)cc2ccccc12.CC(C)c1ccccc1F.Cc1ccc(Cl)c(C(C)C)c1.Cc1ccc2c(c1C(C)C)C=CC2.
What is the InChIKey of 1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-indene;4-propan-2-ylnaphthalen-2-ol?
The InChIKey is QGECVCFYNNDGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O.C13H16.C10H13Cl.C9H11ClO.C9H11FO.C9H11F/c1-9(2)13-8-11(14)7-10-5-3-4-6-12(10)13;1-9(2)13-10(3)7-8-11-5-4-6-12(11)13;1-7(2)9-6-8(3)4-5-10(9)11;2*1-6(2)9-7(10)4-3-5-8(9)11;1-7(2)8-5-3-4-6-9(8)10/h3-9,14H,1-2H3;4,6-9H,5H2,1-3H3;4-7H,1-3H3;2*3-6,11H,1-2H3;3-7H,1-2H3.
What are the key properties of 1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-indene;4-propan-2-ylnaphthalen-2-ol?
1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-indene;4-propan-2-ylnaphthalen-2-ol has a molecular weight of 990.20 g/mol, XLogP of 19.90, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-indene;4-propan-2-ylnaphthalen-2-ol is sourced from PubChem (CID 165054892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).