(E)-1-(3,4-dichlorophenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one

C23H13Cl2F5O3 — CID 19569099

IUPAC(E)-1-(3,4-dichlorophenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1COc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C23H13Cl2F5O3/c1-32-17-7-3-11(2-6-16(31)12-4-5-14(24)15(25)9-12)8-13(17)10-33-23-21(29)19(27)18(26)20(28)22(23)30/h2-9H,10H2,1H3/b6-2+
InChIKeyKXGWZLMKSBAWGB-QHHAFSJGSA-N
MW503.25 g/mol
LogP7.17
Rot. Bonds7

About (E)-1-(3,4-dichlorophenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one

(E)-1-(3,4-dichlorophenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one (PubChem CID 19569099) has the molecular formula C23H13Cl2F5O3 and a molecular weight of 503.25 g/mol. Its IUPAC name is (E)-1-(3,4-dichlorophenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dichlorophenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one
PubChem CID19569099
Molecular FormulaC23H13Cl2F5O3
Molecular Weight503.25 g/mol
Exact Mass502.02
IUPAC Name(E)-1-(3,4-dichlorophenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1COc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C23H13Cl2F5O3/c1-32-17-7-3-11(2-6-16(31)12-4-5-14(24)15(25)9-12)8-13(17)10-33-23-21(29)19(27)18(26)20(28)22(23)30/h2-9H,10H2,1H3/b6-2+
InChIKeyKXGWZLMKSBAWGB-QHHAFSJGSA-N
XLogP7.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.25
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569149
(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542998
(E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569071
(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570905
(E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569088
(E)-1-(3,4-dichlorophenyl)-3-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19569109
(E)-1-(4-fluorophenyl)-3-[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19551239
(E)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561191
(E)-3-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19561072
(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565313
(E)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561137
(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19559421

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dichlorophenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dichlorophenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one (CID 19569099) is (E)-1-(3,4-dichlorophenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dichlorophenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dichlorophenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1COc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (E)-1-(3,4-dichlorophenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one?
The InChIKey is KXGWZLMKSBAWGB-QHHAFSJGSA-N. The full InChI is InChI=1S/C23H13Cl2F5O3/c1-32-17-7-3-11(2-6-16(31)12-4-5-14(24)15(25)9-12)8-13(17)10-33-23-21(29)19(27)18(26)20(28)22(23)30/h2-9H,10H2,1H3/b6-2+.
What are the key properties of (E)-1-(3,4-dichlorophenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one?
(E)-1-(3,4-dichlorophenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one has a molecular weight of 503.25 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dichlorophenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19569099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).