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

C22H28ClFO2 — CID 86597860

IUPAC(E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluoropent-2-enal
SMILESCCOc1c(/C(CC)=C(/F)C=O)cc2c(c1Cl)C(C)(C)CC=C2C(C)C
InChIInChI=1S/C22H28ClFO2/c1-7-14(18(24)12-25)17-11-16-15(13(3)4)9-10-22(5,6)19(16)20(23)21(17)26-8-2/h9,11-13H,7-8,10H2,1-6H3/b18-14+
InChIKeyAHRYNBDZDMANRY-NBVRZTHBSA-N
MW378.92 g/mol
LogP6.75
Rot. Bonds6

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

(E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluoropent-2-enal (PubChem CID 86597860) has the molecular formula C22H28ClFO2 and a molecular weight of 378.92 g/mol. Its IUPAC name is (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluoropent-2-enal.

Molecular Properties

Compound Name(E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluoropent-2-enal
PubChem CID86597860
Molecular FormulaC22H28ClFO2
Molecular Weight378.92 g/mol
Exact Mass378.18
IUPAC Name(E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluoropent-2-enal
SMILESCCOc1c(/C(CC)=C(/F)C=O)cc2c(c1Cl)C(C)(C)CC=C2C(C)C
InChIInChI=1S/C22H28ClFO2/c1-7-14(18(24)12-25)17-11-16-15(13(3)4)9-10-22(5,6)19(16)20(23)21(17)26-8-2/h9,11-13H,7-8,10H2,1-6H3/b18-14+
InChIKeyAHRYNBDZDMANRY-NBVRZTHBSA-N
XLogP6.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.92
LogP ≤ 56.75
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-fluoropent-2-enal?
The IUPAC name of (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluoropent-2-enal (CID 86597860) is (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluoropent-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-fluoropent-2-enal?
The canonical SMILES for (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluoropent-2-enal is CCOc1c(/C(CC)=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-fluoropent-2-enal?
The InChIKey is AHRYNBDZDMANRY-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H28ClFO2/c1-7-14(18(24)12-25)17-11-16-15(13(3)4)9-10-22(5,6)19(16)20(23)21(17)26-8-2/h9,11-13H,7-8,10H2,1-6H3/b18-14+.
What are the key properties of (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluoropent-2-enal?
(E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluoropent-2-enal has a molecular weight of 378.92 g/mol, XLogP of 6.75, 6 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-fluoropent-2-enal is sourced from PubChem (CID 86597860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).