(E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol

C21H28ClFO2 — CID 22490906

IUPAC(E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol
SMILESCCOc1c(/C(C)=C(/F)CO)cc2c(c1Cl)C(C)(C)CC=C2C(C)C
InChIInChI=1S/C21H28ClFO2/c1-7-25-20-15(13(4)17(23)11-24)10-16-14(12(2)3)8-9-21(5,6)18(16)19(20)22/h8,10,12,24H,7,9,11H2,1-6H3/b17-13+
InChIKeySNDDWQJSZVNKNM-GHRIWEEISA-N
MW366.90 g/mol
LogP6.15
Rot. Bonds5

About (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol

(E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol (PubChem CID 22490906) has the molecular formula C21H28ClFO2 and a molecular weight of 366.90 g/mol. Its IUPAC name is (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol
PubChem CID22490906
Molecular FormulaC21H28ClFO2
Molecular Weight366.90 g/mol
Exact Mass366.18
IUPAC Name(E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol
SMILESCCOc1c(/C(C)=C(/F)CO)cc2c(c1Cl)C(C)(C)CC=C2C(C)C
InChIInChI=1S/C21H28ClFO2/c1-7-25-20-15(13(4)17(23)11-24)10-16-14(12(2)3)8-9-21(5,6)18(16)19(20)22/h8,10,12,24H,7,9,11H2,1-6H3/b17-13+
InChIKeySNDDWQJSZVNKNM-GHRIWEEISA-N
XLogP6.15
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.90
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol?
The IUPAC name of (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol (CID 22490906) is (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol.
What is the SMILES notation for (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol?
The canonical SMILES for (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol is CCOc1c(/C(C)=C(/F)CO)cc2c(c1Cl)C(C)(C)CC=C2C(C)C.
What is the InChIKey of (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol?
The InChIKey is SNDDWQJSZVNKNM-GHRIWEEISA-N. The full InChI is InChI=1S/C21H28ClFO2/c1-7-25-20-15(13(4)17(23)11-24)10-16-14(12(2)3)8-9-21(5,6)18(16)19(20)22/h8,10,12,24H,7,9,11H2,1-6H3/b17-13+.
What are the key properties of (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol?
(E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol has a molecular weight of 366.90 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol is sourced from PubChem (CID 22490906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).