(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one

C19H14ClFO3 — CID 7515050

IUPAC(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESC#CCOc1c(Cl)cc(/C=C/C(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C19H14ClFO3/c1-3-10-24-19-16(20)11-13(12-18(19)23-2)4-9-17(22)14-5-7-15(21)8-6-14/h1,4-9,11-12H,10H2,2H3/b9-4+
InChIKeyAGOBTAUGLFCNCZ-RUDMXATFSA-N
MW344.77 g/mol
LogP4.40
Rot. Bonds6

About (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one

(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 7515050) has the molecular formula C19H14ClFO3 and a molecular weight of 344.77 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
PubChem CID7515050
Molecular FormulaC19H14ClFO3
Molecular Weight344.77 g/mol
Exact Mass344.06
IUPAC Name(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESC#CCOc1c(Cl)cc(/C=C/C(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C19H14ClFO3/c1-3-10-24-19-16(20)11-13(12-18(19)23-2)4-9-17(22)14-5-7-15(21)8-6-14/h1,4-9,11-12H,10H2,2H3/b9-4+
InChIKeyAGOBTAUGLFCNCZ-RUDMXATFSA-N
XLogP4.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.77
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 8858969
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 6214893
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3980689
1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 5216998
prop-2-ynyl (E)-3-(3,5-dimethoxy-4-prop-2-ynoxyphenyl)prop-2-enoate
CID 132608597
(E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enamide
CID 91685081
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
1-chloro-3-methoxy-5-[(E)-2-nitroethenyl]-2-prop-2-ynoxybenzene
CID 2181097
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 6218970
4-[(2Z)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoate
CID 9012927
(3R)-3-[(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 94189174
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 7947778

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one (CID 7515050) is (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one is C#CCOc1c(Cl)cc(/C=C/C(=O)c2ccc(F)cc2)cc1OC.
What is the InChIKey of (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is AGOBTAUGLFCNCZ-RUDMXATFSA-N. The full InChI is InChI=1S/C19H14ClFO3/c1-3-10-24-19-16(20)11-13(12-18(19)23-2)4-9-17(22)14-5-7-15(21)8-6-14/h1,4-9,11-12H,10H2,2H3/b9-4+.
What are the key properties of (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one?
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 344.77 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 7515050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).