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

C21H26ClFO2 — CID 22491057

IUPAC(E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enal
SMILESCCOc1c(/C(C)=C(/F)C=O)cc2c(c1Cl)C(C)(C)CC=C2C(C)C
InChIInChI=1S/C21H26ClFO2/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/h8,10-12H,7,9H2,1-6H3/b17-13+
InChIKeyDWTURJBYCFKZMN-GHRIWEEISA-N
MW364.89 g/mol
LogP6.36
Rot. Bonds5

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

(E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enal (PubChem CID 22491057) has the molecular formula C21H26ClFO2 and a molecular weight of 364.89 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-enal.

Molecular Properties

Compound Name(E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enal
PubChem CID22491057
Molecular FormulaC21H26ClFO2
Molecular Weight364.89 g/mol
Exact Mass364.16
IUPAC Name(E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enal
SMILESCCOc1c(/C(C)=C(/F)C=O)cc2c(c1Cl)C(C)(C)CC=C2C(C)C
InChIInChI=1S/C21H26ClFO2/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/h8,10-12H,7,9H2,1-6H3/b17-13+
InChIKeyDWTURJBYCFKZMN-GHRIWEEISA-N
XLogP6.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.89
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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-enal?
The IUPAC name of (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enal (CID 22491057) is (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enal.
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-enal?
The canonical SMILES for (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enal is CCOc1c(/C(C)=C(/F)C=O)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-enal?
The InChIKey is DWTURJBYCFKZMN-GHRIWEEISA-N. The full InChI is InChI=1S/C21H26ClFO2/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/h8,10-12H,7,9H2,1-6H3/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-enal?
(E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enal has a molecular weight of 364.89 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 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-enal is sourced from PubChem (CID 22491057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).