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

C22H19ClO5 — CID 19566746

IUPAC(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccc(COc3ccc(Cl)c(C)c3)o2)ccc1O
InChIInChI=1S/C22H19ClO5/c1-14-11-17(6-8-19(14)23)27-13-18-5-4-16(28-18)7-10-20(24)15-3-9-21(25)22(12-15)26-2/h3-12,25H,13H2,1-2H3/b10-7+
InChIKeyGRCQFXJBZKIZQF-JXMROGBWSA-N
MW398.84 g/mol
LogP5.43
Rot. Bonds7

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

(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one (PubChem CID 19566746) has the molecular formula C22H19ClO5 and a molecular weight of 398.84 g/mol. Its IUPAC name is (E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
PubChem CID19566746
Molecular FormulaC22H19ClO5
Molecular Weight398.84 g/mol
Exact Mass398.09
IUPAC Name(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccc(COc3ccc(Cl)c(C)c3)o2)ccc1O
InChIInChI=1S/C22H19ClO5/c1-14-11-17(6-8-19(14)23)27-13-18-5-4-16(28-18)7-10-20(24)15-3-9-21(25)22(12-15)26-2/h3-12,25H,13H2,1-2H3/b10-7+
InChIKeyGRCQFXJBZKIZQF-JXMROGBWSA-N
XLogP5.43
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.84
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 19564802
(E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19561043
(E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569130
(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545099
(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569176
(E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19561034
(E)-3-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19561072
(E)-1-(3,4-dimethoxyphenyl)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19561030
(E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569175
(E)-1-(4-bromophenyl)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19541318

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one (CID 19566746) is (E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2ccc(COc3ccc(Cl)c(C)c3)o2)ccc1O.
What is the InChIKey of (E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is GRCQFXJBZKIZQF-JXMROGBWSA-N. The full InChI is InChI=1S/C22H19ClO5/c1-14-11-17(6-8-19(14)23)27-13-18-5-4-16(28-18)7-10-20(24)15-3-9-21(25)22(12-15)26-2/h3-12,25H,13H2,1-2H3/b10-7+.
What are the key properties of (E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 398.84 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19566746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).