(E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C22H22O7 — CID 156702988

IUPAC(E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2cc(OC)c3occc3c2OC)cc(OC)c1OC
InChIInChI=1S/C22H22O7/c1-24-17-10-13(20(27-4)15-8-9-29-21(15)17)6-7-16(23)14-11-18(25-2)22(28-5)19(12-14)26-3/h6-12H,1-5H3/b7-6+
InChIKeyRCDMPSONLWIIFW-VOTSOKGWSA-N
MW398.41 g/mol
LogP4.37
Rot. Bonds8

About (E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 156702988) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is (E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID156702988
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name(E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2cc(OC)c3occc3c2OC)cc(OC)c1OC
InChIInChI=1S/C22H22O7/c1-24-17-10-13(20(27-4)15-8-9-29-21(15)17)6-7-16(23)14-11-18(25-2)22(28-5)19(12-14)26-3/h6-12H,1-5H3/b7-6+
InChIKeyRCDMPSONLWIIFW-VOTSOKGWSA-N
XLogP4.37
TPSA76.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 156702978
(E)-3-(2-hydroxy-5-methylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 162624418
(E)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 155806632
3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4811089
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
3-(4-ethyl-2-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 68605130
(E)-3-(2-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6214037
3-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 53402077
(E)-3-(1H-indol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 127049070
(E)-3-(4-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5379263
3-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzaldehyde
CID 46226880
3-(6-methoxynaphthalen-2-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4815904

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 156702988) is (E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2cc(OC)c3occc3c2OC)cc(OC)c1OC.
What is the InChIKey of (E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is RCDMPSONLWIIFW-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H22O7/c1-24-17-10-13(20(27-4)15-8-9-29-21(15)17)6-7-16(23)14-11-18(25-2)22(28-5)19(12-14)26-3/h6-12H,1-5H3/b7-6+.
What are the key properties of (E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 398.41 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 156702988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).