(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one

C24H21ClO4 — CID 19560628

IUPAC(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C(=O)/C=C/c2ccc(OC)c(COc3ccccc3Cl)c2)c1
InChIInChI=1S/C24H21ClO4/c1-27-20-7-5-6-18(15-20)22(26)12-10-17-11-13-23(28-2)19(14-17)16-29-24-9-4-3-8-21(24)25/h3-15H,16H2,1-2H3/b12-10+
InChIKeyRPZIJJKYJXHUPM-ZRDIBKRKSA-N
MW408.88 g/mol
LogP5.83
Rot. Bonds8

About (E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one

(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 19560628) has the molecular formula C24H21ClO4 and a molecular weight of 408.88 g/mol. Its IUPAC name is (E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
PubChem CID19560628
Molecular FormulaC24H21ClO4
Molecular Weight408.88 g/mol
Exact Mass408.11
IUPAC Name(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C(=O)/C=C/c2ccc(OC)c(COc3ccccc3Cl)c2)c1
InChIInChI=1S/C24H21ClO4/c1-27-20-7-5-6-18(15-20)22(26)12-10-17-11-13-23(28-2)19(14-17)16-29-24-9-4-3-8-21(24)25/h3-15H,16H2,1-2H3/b12-10+
InChIKeyRPZIJJKYJXHUPM-ZRDIBKRKSA-N
XLogP5.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.88
LogP ≤ 55.83
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-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542718
3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 5110556
(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19562735
(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559045
(E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566749
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561136
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19550943
3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 2887573
(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one
CID 19558866
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561150
(E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19571001
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 19564957

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one (CID 19560628) is (E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(C(=O)/C=C/c2ccc(OC)c(COc3ccccc3Cl)c2)c1.
What is the InChIKey of (E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is RPZIJJKYJXHUPM-ZRDIBKRKSA-N. The full InChI is InChI=1S/C24H21ClO4/c1-27-20-7-5-6-18(15-20)22(26)12-10-17-11-13-23(28-2)19(14-17)16-29-24-9-4-3-8-21(24)25/h3-15H,16H2,1-2H3/b12-10+.
What are the key properties of (E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one?
(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 408.88 g/mol, XLogP of 5.83, 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-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19560628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).