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

C25H21NO4 — CID 19559055

IUPAC(E)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
SMILESCOc1ccccc1OCc1ccc(/C=C/C(=O)c2ccc(-n3cccc3)cc2)o1
InChIInChI=1S/C25H21NO4/c1-28-24-6-2-3-7-25(24)29-18-22-13-12-21(30-22)14-15-23(27)19-8-10-20(11-9-19)26-16-4-5-17-26/h2-17H,18H2,1H3/b15-14+
InChIKeyMJDSOXKLYORXCA-CCEZHUSRSA-N
MW399.45 g/mol
LogP5.55
Rot. Bonds8

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

(E)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one (PubChem CID 19559055) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is (E)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
PubChem CID19559055
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name(E)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
SMILESCOc1ccccc1OCc1ccc(/C=C/C(=O)c2ccc(-n3cccc3)cc2)o1
InChIInChI=1S/C25H21NO4/c1-28-24-6-2-3-7-25(24)29-18-22-13-12-21(30-22)14-15-23(27)19-8-10-20(11-9-19)26-16-4-5-17-26/h2-17H,18H2,1H3/b15-14+
InChIKeyMJDSOXKLYORXCA-CCEZHUSRSA-N
XLogP5.55
TPSA53.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-imidazol-1-ylphenyl)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19541142
(E)-1-(3,4-dimethoxyphenyl)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19561030
(E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559081
(E)-1-(4-pyrrol-1-ylphenyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19559095
(E)-1-(4-pyrrol-1-ylphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19559021
(E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19561043
(E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19542645
(E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559056
(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-bromophenoxy)methyl]furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 19565021
(E)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560841
3-(3,4-dimethoxyphenyl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 3727934

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one (CID 19559055) is (E)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one is COc1ccccc1OCc1ccc(/C=C/C(=O)c2ccc(-n3cccc3)cc2)o1.
What is the InChIKey of (E)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?
The InChIKey is MJDSOXKLYORXCA-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H21NO4/c1-28-24-6-2-3-7-25(24)29-18-22-13-12-21(30-22)14-15-23(27)19-8-10-20(11-9-19)26-16-4-5-17-26/h2-17H,18H2,1H3/b15-14+.
What are the key properties of (E)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?
(E)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one has a molecular weight of 399.45 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19559055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).