(E)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one

C28H24ClNO3 — CID 19559114

IUPAC(E)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(-n3cccc3)cc2)cc1COc1ccc(C)cc1Cl
InChIInChI=1S/C28H24ClNO3/c1-20-5-13-28(25(29)17-20)33-19-23-18-21(7-14-27(23)32-2)6-12-26(31)22-8-10-24(11-9-22)30-15-3-4-16-30/h3-18H,19H2,1-2H3/b12-6+
InChIKeyMDAZYQKYKSXHKE-WUXMJOGZSA-N
MW457.96 g/mol
LogP6.92
Rot. Bonds8

About (E)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one

(E)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one (PubChem CID 19559114) has the molecular formula C28H24ClNO3 and a molecular weight of 457.96 g/mol. Its IUPAC name is (E)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
PubChem CID19559114
Molecular FormulaC28H24ClNO3
Molecular Weight457.96 g/mol
Exact Mass457.14
IUPAC Name(E)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(-n3cccc3)cc2)cc1COc1ccc(C)cc1Cl
InChIInChI=1S/C28H24ClNO3/c1-20-5-13-28(25(29)17-20)33-19-23-18-21(7-14-27(23)32-2)6-12-26(31)22-8-10-24(11-9-22)30-15-3-4-16-30/h3-18H,19H2,1-2H3/b12-6+
InChIKeyMDAZYQKYKSXHKE-WUXMJOGZSA-N
XLogP6.92
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.96
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559045
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19569019
(E)-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559370
(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559330
3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 5110556
3-(3,4-dimethoxyphenyl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 3727934
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 19564957
(E)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563448
(E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 19565067
(E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19571001
(E)-1-(4-fluorophenyl)-3-[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19551239
(E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19569691

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one (CID 19559114) is (E)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(-n3cccc3)cc2)cc1COc1ccc(C)cc1Cl.
What is the InChIKey of (E)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?
The InChIKey is MDAZYQKYKSXHKE-WUXMJOGZSA-N. The full InChI is InChI=1S/C28H24ClNO3/c1-20-5-13-28(25(29)17-20)33-19-23-18-21(7-14-27(23)32-2)6-12-26(31)22-8-10-24(11-9-22)30-15-3-4-16-30/h3-18H,19H2,1-2H3/b12-6+.
What are the key properties of (E)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?
(E)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one has a molecular weight of 457.96 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19559114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).