(E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(methoxymethyl)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one

C31H27FO4 — CID 58289286

IUPAC(E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(methoxymethyl)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one
SMILESCOCc1ccc(-c2ccc(OCCOc3ccc(/C=C/C(=O)c4ccc(F)cc4)cc3)cc2)cc1
InChIInChI=1S/C31H27FO4/c1-34-22-24-2-7-25(8-3-24)26-11-17-30(18-12-26)36-21-20-35-29-15-4-23(5-16-29)6-19-31(33)27-9-13-28(32)14-10-27/h2-19H,20-22H2,1H3/b19-6+
InChIKeyAIWCUSVLICTLMX-KPSZGOFPSA-N
MW482.55 g/mol
LogP6.99
Rot. Bonds11

About (E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(methoxymethyl)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one

(E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(methoxymethyl)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one (PubChem CID 58289286) has the molecular formula C31H27FO4 and a molecular weight of 482.55 g/mol. Its IUPAC name is (E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(methoxymethyl)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(methoxymethyl)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one
PubChem CID58289286
Molecular FormulaC31H27FO4
Molecular Weight482.55 g/mol
Exact Mass482.19
IUPAC Name(E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(methoxymethyl)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one
SMILESCOCc1ccc(-c2ccc(OCCOc3ccc(/C=C/C(=O)c4ccc(F)cc4)cc3)cc2)cc1
InChIInChI=1S/C31H27FO4/c1-34-22-24-2-7-25(8-3-24)26-11-17-30(18-12-26)36-21-20-35-29-15-4-23(5-16-29)6-19-31(33)27-9-13-28(32)14-10-27/h2-19H,20-22H2,1H3/b19-6+
InChIKeyAIWCUSVLICTLMX-KPSZGOFPSA-N
XLogP6.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.55
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(4-prop-1-en-2-ylphenoxy)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one
CID 23534683
(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 22026719
(E)-1-(4-fluorophenyl)-3-[4-[(4-prop-1-en-2-ylphenyl)methoxy]phenyl]prop-2-en-1-one
CID 22026869
(E)-1-(4-fluorophenyl)-3-[4-[8-(4-prop-1-enylphenoxy)octoxy]phenyl]prop-2-en-1-one
CID 174464309
1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one
CID 91073436
[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 177461738
2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 6215161
3-(4-fluorophenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 4672651
(E)-1-(4-methylphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 22971976
1-[4-[10-[4-[2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]phenoxy]decoxy]phenyl]pyrrole-2,5-dione
CID 59434344
3-[4-(dimethylamino)phenyl]-1-[4-(2-hydroxyethoxy)phenyl]prop-2-en-1-one
CID 54566704
(E)-3-(3,4-dimethylphenyl)-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 52644072

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(methoxymethyl)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(methoxymethyl)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one (CID 58289286) is (E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(methoxymethyl)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(methoxymethyl)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(methoxymethyl)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one is COCc1ccc(-c2ccc(OCCOc3ccc(/C=C/C(=O)c4ccc(F)cc4)cc3)cc2)cc1.
What is the InChIKey of (E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(methoxymethyl)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one?
The InChIKey is AIWCUSVLICTLMX-KPSZGOFPSA-N. The full InChI is InChI=1S/C31H27FO4/c1-34-22-24-2-7-25(8-3-24)26-11-17-30(18-12-26)36-21-20-35-29-15-4-23(5-16-29)6-19-31(33)27-9-13-28(32)14-10-27/h2-19H,20-22H2,1H3/b19-6+.
What are the key properties of (E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(methoxymethyl)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one?
(E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(methoxymethyl)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one has a molecular weight of 482.55 g/mol, XLogP of 6.99, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(methoxymethyl)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 58289286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).