(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one

C23H20ClFO3S — CID 19557068

IUPAC(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
SMILESCCc1ccc(C(=O)/C=C/c2ccc(OC)c(COc3ccc(F)c(Cl)c3)c2)s1
InChIInChI=1S/C23H20ClFO3S/c1-3-18-7-11-23(29-18)21(26)9-4-15-5-10-22(27-2)16(12-15)14-28-17-6-8-20(25)19(24)13-17/h4-13H,3,14H2,1-2H3/b9-4+
InChIKeyKZVWKWFJLAKPCA-RUDMXATFSA-N
MW430.93 g/mol
LogP6.59
Rot. Bonds8

About (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one

(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one (PubChem CID 19557068) has the molecular formula C23H20ClFO3S and a molecular weight of 430.93 g/mol. Its IUPAC name is (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
PubChem CID19557068
Molecular FormulaC23H20ClFO3S
Molecular Weight430.93 g/mol
Exact Mass430.08
IUPAC Name(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
SMILESCCc1ccc(C(=O)/C=C/c2ccc(OC)c(COc3ccc(F)c(Cl)c3)c2)s1
InChIInChI=1S/C23H20ClFO3S/c1-3-18-7-11-23(29-18)21(26)9-4-15-5-10-22(27-2)16(12-15)14-28-17-6-8-20(25)19(24)13-17/h4-13H,3,14H2,1-2H3/b9-4+
InChIKeyKZVWKWFJLAKPCA-RUDMXATFSA-N
XLogP6.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.93
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one (CID 19557068) is (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one is CCc1ccc(C(=O)/C=C/c2ccc(OC)c(COc3ccc(F)c(Cl)c3)c2)s1.
What is the InChIKey of (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is KZVWKWFJLAKPCA-RUDMXATFSA-N. The full InChI is InChI=1S/C23H20ClFO3S/c1-3-18-7-11-23(29-18)21(26)9-4-15-5-10-22(27-2)16(12-15)14-28-17-6-8-20(25)19(24)13-17/h4-13H,3,14H2,1-2H3/b9-4+.
What are the key properties of (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one?
(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 430.93 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19557068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).