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

C22H28ClFO2 — CID 90794180

IUPAC3-(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
InChIKeyAHRYNBDZDMANRY-UHFFFAOYSA-N
MW378.92 g/mol
LogP6.75
Rot. Bonds6

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

3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluoropent-2-enal (PubChem CID 90794180) has the molecular formula C22H28ClFO2 and a molecular weight of 378.92 g/mol. Its IUPAC name is 3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluoropent-2-enal.

Molecular Properties

Compound Name3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluoropent-2-enal
PubChem CID90794180
Molecular FormulaC22H28ClFO2
Molecular Weight378.92 g/mol
Exact Mass378.18
IUPAC Name3-(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
InChIKeyAHRYNBDZDMANRY-UHFFFAOYSA-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 3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluoropent-2-enal?
The IUPAC name of 3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluoropent-2-enal (CID 90794180) is 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 3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluoropent-2-enal?
The canonical SMILES for 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 3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluoropent-2-enal?
The InChIKey is AHRYNBDZDMANRY-UHFFFAOYSA-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.
What are the key properties of 3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluoropent-2-enal?
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 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 90794180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).