[2-(2-methoxy-5-methylphenyl)-2-oxoethyl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate

C24H20FNO5 — CID 166206002

IUPAC[2-(2-methoxy-5-methylphenyl)-2-oxoethyl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate
SMILESCOc1ccc(C)cc1C(=O)COC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1
InChIInChI=1S/C24H20FNO5/c1-16-5-8-22(29-2)19(12-16)21(27)15-30-24(28)10-7-17-6-9-23(20(25)13-17)31-18-4-3-11-26-14-18/h3-14H,15H2,1-2H3/b10-7+
InChIKeyKZHLEKALVFVQDE-JXMROGBWSA-N
MW421.42 g/mol
LogP4.77
Rot. Bonds8

About [2-(2-methoxy-5-methylphenyl)-2-oxoethyl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate

[2-(2-methoxy-5-methylphenyl)-2-oxoethyl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate (PubChem CID 166206002) has the molecular formula C24H20FNO5 and a molecular weight of 421.42 g/mol. Its IUPAC name is [2-(2-methoxy-5-methylphenyl)-2-oxoethyl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methoxy-5-methylphenyl)-2-oxoethyl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate
PubChem CID166206002
Molecular FormulaC24H20FNO5
Molecular Weight421.42 g/mol
Exact Mass421.13
IUPAC Name[2-(2-methoxy-5-methylphenyl)-2-oxoethyl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate
SMILESCOc1ccc(C)cc1C(=O)COC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1
InChIInChI=1S/C24H20FNO5/c1-16-5-8-22(29-2)19(12-16)21(27)15-30-24(28)10-7-17-6-9-23(20(25)13-17)31-18-4-3-11-26-14-18/h3-14H,15H2,1-2H3/b10-7+
InChIKeyKZHLEKALVFVQDE-JXMROGBWSA-N
XLogP4.77
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(2-methoxy-5-methylphenyl)-2-oxoethyl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 16619516
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8609138
[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882514
(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)-N-[2-(3-methoxy-4-methylphenyl)ethyl]prop-2-enamide
CID 166213046
[1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate
CID 166205977
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2542439
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6091769
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253487
ethyl (E)-3-(4-pyridin-3-yloxyphenyl)prop-2-enoate
CID 86741940
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8605041
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726891
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740298

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-methylphenyl)-2-oxoethyl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2-methoxy-5-methylphenyl)-2-oxoethyl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate (CID 166206002) is [2-(2-methoxy-5-methylphenyl)-2-oxoethyl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-methoxy-5-methylphenyl)-2-oxoethyl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2-methoxy-5-methylphenyl)-2-oxoethyl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate is COc1ccc(C)cc1C(=O)COC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1.
What is the InChIKey of [2-(2-methoxy-5-methylphenyl)-2-oxoethyl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate?
The InChIKey is KZHLEKALVFVQDE-JXMROGBWSA-N. The full InChI is InChI=1S/C24H20FNO5/c1-16-5-8-22(29-2)19(12-16)21(27)15-30-24(28)10-7-17-6-9-23(20(25)13-17)31-18-4-3-11-26-14-18/h3-14H,15H2,1-2H3/b10-7+.
What are the key properties of [2-(2-methoxy-5-methylphenyl)-2-oxoethyl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate?
[2-(2-methoxy-5-methylphenyl)-2-oxoethyl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate has a molecular weight of 421.42 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-methylphenyl)-2-oxoethyl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate is sourced from PubChem (CID 166206002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).