(E)-1-(3,4-dimethoxyphenyl)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one

C23H22O6 — CID 19561030

IUPAC(E)-1-(3,4-dimethoxyphenyl)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(COc3ccccc3OC)o2)cc1OC
InChIInChI=1S/C23H22O6/c1-25-20-6-4-5-7-22(20)28-15-18-10-9-17(29-18)11-12-19(24)16-8-13-21(26-2)23(14-16)27-3/h4-14H,15H2,1-3H3/b12-11+
InChIKeyDTMJEMKQUIJEAV-VAWYXSNFSA-N
MW394.42 g/mol
LogP4.78
Rot. Bonds9

About (E)-1-(3,4-dimethoxyphenyl)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one

(E)-1-(3,4-dimethoxyphenyl)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19561030) has the molecular formula C23H22O6 and a molecular weight of 394.42 g/mol. Its IUPAC name is (E)-1-(3,4-dimethoxyphenyl)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethoxyphenyl)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one
PubChem CID19561030
Molecular FormulaC23H22O6
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Name(E)-1-(3,4-dimethoxyphenyl)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(COc3ccccc3OC)o2)cc1OC
InChIInChI=1S/C23H22O6/c1-25-20-6-4-5-7-22(20)28-15-18-10-9-17(29-18)11-12-19(24)16-8-13-21(26-2)23(14-16)27-3/h4-14H,15H2,1-3H3/b12-11+
InChIKeyDTMJEMKQUIJEAV-VAWYXSNFSA-N
XLogP4.78
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19561043
(E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19561034
(E)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559055
(E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19542645
(E)-1-(4-imidazol-1-ylphenyl)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19541142
(E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569175
(E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560630
(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569160
(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 19565021
(E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 19543072
(E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561222
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570987

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 19561030) is (E)-1-(3,4-dimethoxyphenyl)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dimethoxyphenyl)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dimethoxyphenyl)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(COc3ccccc3OC)o2)cc1OC.
What is the InChIKey of (E)-1-(3,4-dimethoxyphenyl)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is DTMJEMKQUIJEAV-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H22O6/c1-25-20-6-4-5-7-22(20)28-15-18-10-9-17(29-18)11-12-19(24)16-8-13-21(26-2)23(14-16)27-3/h4-14H,15H2,1-3H3/b12-11+.
What are the key properties of (E)-1-(3,4-dimethoxyphenyl)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one?
(E)-1-(3,4-dimethoxyphenyl)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 394.42 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethoxyphenyl)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19561030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).