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

C24H22ClFO3S — CID 19545117

IUPAC(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one
SMILESCCCc1ccc(C(=O)/C=C/c2ccc(OC)c(COc3ccc(F)c(Cl)c3)c2)s1
InChIInChI=1S/C24H22ClFO3S/c1-3-4-19-8-12-24(30-19)22(27)10-5-16-6-11-23(28-2)17(13-16)15-29-18-7-9-21(26)20(25)14-18/h5-14H,3-4,15H2,1-2H3/b10-5+
InChIKeySNDSELHVDYOBAU-BJMVGYQFSA-N
MW444.96 g/mol
LogP6.98
Rot. Bonds9

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

(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one (PubChem CID 19545117) has the molecular formula C24H22ClFO3S and a molecular weight of 444.96 g/mol. Its IUPAC name is (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one
PubChem CID19545117
Molecular FormulaC24H22ClFO3S
Molecular Weight444.96 g/mol
Exact Mass444.10
IUPAC Name(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one
SMILESCCCc1ccc(C(=O)/C=C/c2ccc(OC)c(COc3ccc(F)c(Cl)c3)c2)s1
InChIInChI=1S/C24H22ClFO3S/c1-3-4-19-8-12-24(30-19)22(27)10-5-16-6-11-23(28-2)17(13-16)15-29-18-7-9-21(26)20(25)14-18/h5-14H,3-4,15H2,1-2H3/b10-5+
InChIKeySNDSELHVDYOBAU-BJMVGYQFSA-N
XLogP6.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 56.98
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-propylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one (CID 19545117) is (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-propylthiophen-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-propylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one is CCCc1ccc(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-propylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is SNDSELHVDYOBAU-BJMVGYQFSA-N. The full InChI is InChI=1S/C24H22ClFO3S/c1-3-4-19-8-12-24(30-19)22(27)10-5-16-6-11-23(28-2)17(13-16)15-29-18-7-9-21(26)20(25)14-18/h5-14H,3-4,15H2,1-2H3/b10-5+.
What are the key properties of (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one?
(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 444.96 g/mol, XLogP of 6.98, 9 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-propylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19545117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).