[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

C22H25NO4 — CID 8700135

IUPAC[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCCOc1ccc(C(=O)COC(=O)/C=C/c2cc(C)n(C3CC3)c2C)cc1
InChIInChI=1S/C22H25NO4/c1-4-26-20-10-5-17(6-11-20)21(24)14-27-22(25)12-7-18-13-15(2)23(16(18)3)19-8-9-19/h5-7,10-13,19H,4,8-9,14H2,1-3H3/b12-7+
InChIKeyNXVPPBCTRIMONC-KPKJPENVSA-N
MW367.45 g/mol
LogP4.28
Rot. Bonds8

About [2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (PubChem CID 8700135) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is [2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
PubChem CID8700135
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCCOc1ccc(C(=O)COC(=O)/C=C/c2cc(C)n(C3CC3)c2C)cc1
InChIInChI=1S/C22H25NO4/c1-4-26-20-10-5-17(6-11-20)21(24)14-27-22(25)12-7-18-13-15(2)23(16(18)3)19-8-9-19/h5-7,10-13,19H,4,8-9,14H2,1-3H3/b12-7+
InChIKeyNXVPPBCTRIMONC-KPKJPENVSA-N
XLogP4.28
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698981
ethyl 4-[2-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]piperazine-1-carboxylate
CID 8699192
[2-(4-acetylanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698874
(2-anilino-2-oxoethyl) (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698528
ethyl 1-[2-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
CID 8698519
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8023796
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698501
[2-(4-bromoanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698419
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7882250
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698996
[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8700392
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9476825

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of [2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (CID 8700135) is [2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for [2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is CCOc1ccc(C(=O)COC(=O)/C=C/c2cc(C)n(C3CC3)c2C)cc1.
What is the InChIKey of [2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The InChIKey is NXVPPBCTRIMONC-KPKJPENVSA-N. The full InChI is InChI=1S/C22H25NO4/c1-4-26-20-10-5-17(6-11-20)21(24)14-27-22(25)12-7-18-13-15(2)23(16(18)3)19-8-9-19/h5-7,10-13,19H,4,8-9,14H2,1-3H3/b12-7+.
What are the key properties of [2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate has a molecular weight of 367.45 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 8700135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).