(E)-3-(4-fluorophenyl)-1-[4-(methoxymethoxy)-2-methylphenyl]prop-2-en-1-one

C18H17FO3 — CID 167088450

IUPAC(E)-3-(4-fluorophenyl)-1-[4-(methoxymethoxy)-2-methylphenyl]prop-2-en-1-one
SMILESCOCOc1ccc(C(=O)/C=C/c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C18H17FO3/c1-13-11-16(22-12-21-2)8-9-17(13)18(20)10-5-14-3-6-15(19)7-4-14/h3-11H,12H2,1-2H3/b10-5+
InChIKeyMCNKVMFHGFCDJA-BJMVGYQFSA-N
MW300.33 g/mol
LogP4.01
Rot. Bonds6

About (E)-3-(4-fluorophenyl)-1-[4-(methoxymethoxy)-2-methylphenyl]prop-2-en-1-one

(E)-3-(4-fluorophenyl)-1-[4-(methoxymethoxy)-2-methylphenyl]prop-2-en-1-one (PubChem CID 167088450) has the molecular formula C18H17FO3 and a molecular weight of 300.33 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-1-[4-(methoxymethoxy)-2-methylphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-1-[4-(methoxymethoxy)-2-methylphenyl]prop-2-en-1-one
PubChem CID167088450
Molecular FormulaC18H17FO3
Molecular Weight300.33 g/mol
Exact Mass300.12
IUPAC Name(E)-3-(4-fluorophenyl)-1-[4-(methoxymethoxy)-2-methylphenyl]prop-2-en-1-one
SMILESCOCOc1ccc(C(=O)/C=C/c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C18H17FO3/c1-13-11-16(22-12-21-2)8-9-17(13)18(20)10-5-14-3-6-15(19)7-4-14/h3-11H,12H2,1-2H3/b10-5+
InChIKeyMCNKVMFHGFCDJA-BJMVGYQFSA-N
XLogP4.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;(E)-1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-phenylprop-2-en-1-one
CID 163381454
(E)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 58379473
3-(4-methoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 3441199
(E)-1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 16737077
(E)-3-(4-ethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 78787189
1-(2,4-difluorophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 75849641
[2-[3-(4-fluorophenyl)prop-2-enoyl]-4-methylphenyl] 4-methoxybenzoate
CID 3721113
(E)-1-(2,4-dimethylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 7973152
methyl 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate
CID 17391085
methyl 4-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 7973174
(E)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359470
(E)-1-(2,4-difluorophenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 8826849

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-1-[4-(methoxymethoxy)-2-methylphenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-1-[4-(methoxymethoxy)-2-methylphenyl]prop-2-en-1-one (CID 167088450) is (E)-3-(4-fluorophenyl)-1-[4-(methoxymethoxy)-2-methylphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-1-[4-(methoxymethoxy)-2-methylphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-1-[4-(methoxymethoxy)-2-methylphenyl]prop-2-en-1-one is COCOc1ccc(C(=O)/C=C/c2ccc(F)cc2)c(C)c1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-1-[4-(methoxymethoxy)-2-methylphenyl]prop-2-en-1-one?
The InChIKey is MCNKVMFHGFCDJA-BJMVGYQFSA-N. The full InChI is InChI=1S/C18H17FO3/c1-13-11-16(22-12-21-2)8-9-17(13)18(20)10-5-14-3-6-15(19)7-4-14/h3-11H,12H2,1-2H3/b10-5+.
What are the key properties of (E)-3-(4-fluorophenyl)-1-[4-(methoxymethoxy)-2-methylphenyl]prop-2-en-1-one?
(E)-3-(4-fluorophenyl)-1-[4-(methoxymethoxy)-2-methylphenyl]prop-2-en-1-one has a molecular weight of 300.33 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-1-[4-(methoxymethoxy)-2-methylphenyl]prop-2-en-1-one is sourced from PubChem (CID 167088450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).