(E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one

C24H23ClO3 — CID 19557344

IUPAC(E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCc1cccc(Cl)c1OCc1ccc(/C=C/C(=O)c2ccc(C(C)C)cc2)o1
InChIInChI=1S/C24H23ClO3/c1-16(2)18-7-9-19(10-8-18)23(26)14-13-20-11-12-21(28-20)15-27-24-17(3)5-4-6-22(24)25/h4-14,16H,15H2,1-3H3/b14-13+
InChIKeyVCPWUQVWWSQQPE-BUHFOSPRSA-N
MW394.90 g/mol
LogP6.84
Rot. Bonds7

About (E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one

(E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 19557344) has the molecular formula C24H23ClO3 and a molecular weight of 394.90 g/mol. Its IUPAC name is (E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one
PubChem CID19557344
Molecular FormulaC24H23ClO3
Molecular Weight394.90 g/mol
Exact Mass394.13
IUPAC Name(E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCc1cccc(Cl)c1OCc1ccc(/C=C/C(=O)c2ccc(C(C)C)cc2)o1
InChIInChI=1S/C24H23ClO3/c1-16(2)18-7-9-19(10-8-18)23(26)14-13-20-11-12-21(28-20)15-27-24-17(3)5-4-6-22(24)25/h4-14,16H,15H2,1-3H3/b14-13+
InChIKeyVCPWUQVWWSQQPE-BUHFOSPRSA-N
XLogP6.84
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.90
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]prop-2-enamide
CID 165351483
(E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543304
(E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19556556
(E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559081
(E)-1-(3-hydroxyphenyl)-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19562815
(E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557303
(E)-1-(3-methylphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19570951
(Z)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19580757
(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561186
(E)-1-(3-hydroxyphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19562772
(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542824
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19556718

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one (CID 19557344) is (E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one is Cc1cccc(Cl)c1OCc1ccc(/C=C/C(=O)c2ccc(C(C)C)cc2)o1.
What is the InChIKey of (E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The InChIKey is VCPWUQVWWSQQPE-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H23ClO3/c1-16(2)18-7-9-19(10-8-18)23(26)14-13-20-11-12-21(28-20)15-27-24-17(3)5-4-6-22(24)25/h4-14,16H,15H2,1-3H3/b14-13+.
What are the key properties of (E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
(E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 394.90 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19557344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).