(E)-1-(4-methoxyphenyl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one

C27H23NO4 — CID 19558622

IUPAC(E)-1-(4-methoxyphenyl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(OC)c(COc3cccc4cccnc34)c2)cc1
InChIInChI=1S/C27H23NO4/c1-30-23-12-10-20(11-13-23)24(29)14-8-19-9-15-25(31-2)22(17-19)18-32-26-7-3-5-21-6-4-16-28-27(21)26/h3-17H,18H2,1-2H3/b14-8+
InChIKeyPDBXCOYQBVAXID-RIYZIHGNSA-N
MW425.48 g/mol
LogP5.73
Rot. Bonds8

About (E)-1-(4-methoxyphenyl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one

(E)-1-(4-methoxyphenyl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one (PubChem CID 19558622) has the molecular formula C27H23NO4 and a molecular weight of 425.48 g/mol. Its IUPAC name is (E)-1-(4-methoxyphenyl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methoxyphenyl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one
PubChem CID19558622
Molecular FormulaC27H23NO4
Molecular Weight425.48 g/mol
Exact Mass425.16
IUPAC Name(E)-1-(4-methoxyphenyl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(OC)c(COc3cccc4cccnc34)c2)cc1
InChIInChI=1S/C27H23NO4/c1-30-23-12-10-20(11-13-23)24(29)14-8-19-9-15-25(31-2)22(17-19)18-32-26-7-3-5-21-6-4-16-28-27(21)26/h3-17H,18H2,1-2H3/b14-8+
InChIKeyPDBXCOYQBVAXID-RIYZIHGNSA-N
XLogP5.73
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.73
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-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one
CID 19556839
(E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 19558612
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561150
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 19564957
N-[[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]methylideneamino]-4-phenylbenzamide
CID 5128640
(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560628
(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19562735
(E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 19564846
(E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566749
3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 2887573
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561136
(E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19567123

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methoxyphenyl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methoxyphenyl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one (CID 19558622) is (E)-1-(4-methoxyphenyl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methoxyphenyl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methoxyphenyl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(OC)c(COc3cccc4cccnc34)c2)cc1.
What is the InChIKey of (E)-1-(4-methoxyphenyl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one?
The InChIKey is PDBXCOYQBVAXID-RIYZIHGNSA-N. The full InChI is InChI=1S/C27H23NO4/c1-30-23-12-10-20(11-13-23)24(29)14-8-19-9-15-25(31-2)22(17-19)18-32-26-7-3-5-21-6-4-16-28-27(21)26/h3-17H,18H2,1-2H3/b14-8+.
What are the key properties of (E)-1-(4-methoxyphenyl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one?
(E)-1-(4-methoxyphenyl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one has a molecular weight of 425.48 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxyphenyl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 19558622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).