(E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enal

C19H18ClFO2 — CID 22404384

IUPAC(E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enal
SMILESCOc1c(Cl)cc(C(C)C)c(/C=C/C=O)c1-c1ccc(F)cc1
InChIInChI=1S/C19H18ClFO2/c1-12(2)16-11-17(20)19(23-3)18(15(16)5-4-10-22)13-6-8-14(21)9-7-13/h4-12H,1-3H3/b5-4+
InChIKeyADZAXAPGZKDIBE-SNAWJCMRSA-N
MW332.80 g/mol
LogP5.49
Rot. Bonds5

About (E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enal

(E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enal (PubChem CID 22404384) has the molecular formula C19H18ClFO2 and a molecular weight of 332.80 g/mol. Its IUPAC name is (E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enal
PubChem CID22404384
Molecular FormulaC19H18ClFO2
Molecular Weight332.80 g/mol
Exact Mass332.10
IUPAC Name(E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enal
SMILESCOc1c(Cl)cc(C(C)C)c(/C=C/C=O)c1-c1ccc(F)cc1
InChIInChI=1S/C19H18ClFO2/c1-12(2)16-11-17(20)19(23-3)18(15(16)5-4-10-22)13-6-8-14(21)9-7-13/h4-12H,1-3H3/b5-4+
InChIKeyADZAXAPGZKDIBE-SNAWJCMRSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.80
LogP ≤ 55.49
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-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enal?
The IUPAC name of (E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enal (CID 22404384) is (E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enal.
What is the SMILES notation for (E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enal?
The canonical SMILES for (E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enal is COc1c(Cl)cc(C(C)C)c(/C=C/C=O)c1-c1ccc(F)cc1.
What is the InChIKey of (E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enal?
The InChIKey is ADZAXAPGZKDIBE-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H18ClFO2/c1-12(2)16-11-17(20)19(23-3)18(15(16)5-4-10-22)13-6-8-14(21)9-7-13/h4-12H,1-3H3/b5-4+.
What are the key properties of (E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enal?
(E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enal has a molecular weight of 332.80 g/mol, XLogP of 5.49, 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-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enal is sourced from PubChem (CID 22404384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).