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

C22H21ClO3S — CID 19545099

IUPAC(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one
SMILESCCCc1ccc(C(=O)/C=C/c2ccc(COc3ccc(Cl)c(C)c3)o2)s1
InChIInChI=1S/C22H21ClO3S/c1-3-4-19-9-12-22(27-19)21(24)11-8-16-5-6-18(26-16)14-25-17-7-10-20(23)15(2)13-17/h5-13H,3-4,14H2,1-2H3/b11-8+
InChIKeyGFUCVJOECNGBMM-DHZHZOJOSA-N
MW400.93 g/mol
LogP6.73
Rot. Bonds8

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

(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one (PubChem CID 19545099) has the molecular formula C22H21ClO3S and a molecular weight of 400.93 g/mol. Its IUPAC name is (E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one
PubChem CID19545099
Molecular FormulaC22H21ClO3S
Molecular Weight400.93 g/mol
Exact Mass400.09
IUPAC Name(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one
SMILESCCCc1ccc(C(=O)/C=C/c2ccc(COc3ccc(Cl)c(C)c3)o2)s1
InChIInChI=1S/C22H21ClO3S/c1-3-4-19-9-12-22(27-19)21(24)11-8-16-5-6-18(26-16)14-25-17-7-10-20(23)15(2)13-17/h5-13H,3-4,14H2,1-2H3/b11-8+
InChIKeyGFUCVJOECNGBMM-DHZHZOJOSA-N
XLogP6.73
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.93
LogP ≤ 56.73
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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Related Compounds

(E)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545202
(E)-3-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555148
(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561186
(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542824
(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566746
(E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 19557081
(E)-1-(5-methylthiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19555103
(E)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555163
4-[[5-[(E)-3-(5-methylthiophen-2-yl)-3-oxoprop-1-enyl]furan-2-yl]methoxy]benzonitrile
CID 19555117
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one
CID 19545007
(E)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 19564802
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19544925

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one (CID 19545099) is (E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one is CCCc1ccc(C(=O)/C=C/c2ccc(COc3ccc(Cl)c(C)c3)o2)s1.
What is the InChIKey of (E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is GFUCVJOECNGBMM-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H21ClO3S/c1-3-4-19-9-12-22(27-19)21(24)11-8-16-5-6-18(26-16)14-25-17-7-10-20(23)15(2)13-17/h5-13H,3-4,14H2,1-2H3/b11-8+.
What are the key properties of (E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one?
(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 400.93 g/mol, XLogP of 6.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19545099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).