ethyl (Z)-2-ethoxy-3-[4-[2-(3-methylphenyl)-2-oxoethoxy]phenyl]prop-2-enoate

C22H24O5 — CID 118902203

IUPACethyl (Z)-2-ethoxy-3-[4-[2-(3-methylphenyl)-2-oxoethoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(OCC(=O)c2cccc(C)c2)cc1)OCC
InChIInChI=1S/C22H24O5/c1-4-25-21(22(24)26-5-2)14-17-9-11-19(12-10-17)27-15-20(23)18-8-6-7-16(3)13-18/h6-14H,4-5,15H2,1-3H3/b21-14-
InChIKeyDBRKITCSXGBIFI-STZFKDTASA-N
MW368.43 g/mol
LogP4.20
Rot. Bonds9

About ethyl (Z)-2-ethoxy-3-[4-[2-(3-methylphenyl)-2-oxoethoxy]phenyl]prop-2-enoate

ethyl (Z)-2-ethoxy-3-[4-[2-(3-methylphenyl)-2-oxoethoxy]phenyl]prop-2-enoate (PubChem CID 118902203) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is ethyl (Z)-2-ethoxy-3-[4-[2-(3-methylphenyl)-2-oxoethoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-ethoxy-3-[4-[2-(3-methylphenyl)-2-oxoethoxy]phenyl]prop-2-enoate
PubChem CID118902203
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Nameethyl (Z)-2-ethoxy-3-[4-[2-(3-methylphenyl)-2-oxoethoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(OCC(=O)c2cccc(C)c2)cc1)OCC
InChIInChI=1S/C22H24O5/c1-4-25-21(22(24)26-5-2)14-17-9-11-19(12-10-17)27-15-20(23)18-8-6-7-16(3)13-18/h6-14H,4-5,15H2,1-3H3/b21-14-
InChIKeyDBRKITCSXGBIFI-STZFKDTASA-N
XLogP4.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-3-ethylphenoxy)-1-(3-methylphenyl)ethanone
CID 63567266
[2-(3-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884498
methyl (Z)-2-ethoxy-3-(4-methoxyphenyl)prop-2-enoate
CID 70545359
[2-(3-methylphenyl)-2-oxoethyl] 2-methylprop-2-enoate
CID 139830692
ethyl 6-(3-methylphenyl)-6-oxohexanoate
CID 24727324
2-(4-chlorophenoxy)-1-(3-ethoxyphenyl)ethanone
CID 105122407
ethyl 3-(4-phenylmethoxyphenyl)-2-propan-2-yloxyprop-2-enoate
CID 91601076
ethyl (E)-2-butoxy-3-phenylprop-2-enoate
CID 70582415
4-[2-(4-methylphenyl)-2-oxoethoxy]benzaldehyde
CID 23408905
ethyl 2-phenoxy-3-phenylprop-2-enoate
CID 72829048
4-[2-(3-bromophenyl)-2-oxoethoxy]benzamide
CID 7931631
(Z)-3-[4-[2-(3-methylphenoxy)ethoxy]phenyl]-2-phenylprop-2-enoic acid
CID 20984698

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-ethoxy-3-[4-[2-(3-methylphenyl)-2-oxoethoxy]phenyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-ethoxy-3-[4-[2-(3-methylphenyl)-2-oxoethoxy]phenyl]prop-2-enoate (CID 118902203) is ethyl (Z)-2-ethoxy-3-[4-[2-(3-methylphenyl)-2-oxoethoxy]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-ethoxy-3-[4-[2-(3-methylphenyl)-2-oxoethoxy]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-ethoxy-3-[4-[2-(3-methylphenyl)-2-oxoethoxy]phenyl]prop-2-enoate is CCOC(=O)/C(=C/c1ccc(OCC(=O)c2cccc(C)c2)cc1)OCC.
What is the InChIKey of ethyl (Z)-2-ethoxy-3-[4-[2-(3-methylphenyl)-2-oxoethoxy]phenyl]prop-2-enoate?
The InChIKey is DBRKITCSXGBIFI-STZFKDTASA-N. The full InChI is InChI=1S/C22H24O5/c1-4-25-21(22(24)26-5-2)14-17-9-11-19(12-10-17)27-15-20(23)18-8-6-7-16(3)13-18/h6-14H,4-5,15H2,1-3H3/b21-14-.
What are the key properties of ethyl (Z)-2-ethoxy-3-[4-[2-(3-methylphenyl)-2-oxoethoxy]phenyl]prop-2-enoate?
ethyl (Z)-2-ethoxy-3-[4-[2-(3-methylphenyl)-2-oxoethoxy]phenyl]prop-2-enoate has a molecular weight of 368.43 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-ethoxy-3-[4-[2-(3-methylphenyl)-2-oxoethoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 118902203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).