ethyl 3,5-dimethyl-4-[(4-phenoxyphenyl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate

C25H26N2O4 — CID 43954347

IUPACethyl 3,5-dimethyl-4-[(4-phenoxyphenyl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate
SMILESC=CCn1c(C)c(C(=O)Nc2ccc(Oc3ccccc3)cc2)c(C)c1C(=O)OCC
InChIInChI=1S/C25H26N2O4/c1-5-16-27-18(4)22(17(3)23(27)25(29)30-6-2)24(28)26-19-12-14-21(15-13-19)31-20-10-8-7-9-11-20/h5,7-15H,1,6,16H2,2-4H3,(H,26,28)
InChIKeyAHBTUFRVBPYHFK-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.51
Rot. Bonds8

About ethyl 3,5-dimethyl-4-[(4-phenoxyphenyl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[(4-phenoxyphenyl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate (PubChem CID 43954347) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[(4-phenoxyphenyl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[(4-phenoxyphenyl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate
PubChem CID43954347
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Nameethyl 3,5-dimethyl-4-[(4-phenoxyphenyl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate
SMILESC=CCn1c(C)c(C(=O)Nc2ccc(Oc3ccccc3)cc2)c(C)c1C(=O)OCC
InChIInChI=1S/C25H26N2O4/c1-5-16-27-18(4)22(17(3)23(27)25(29)30-6-2)24(28)26-19-12-14-21(15-13-19)31-20-10-8-7-9-11-20/h5,7-15H,1,6,16H2,2-4H3,(H,26,28)
InChIKeyAHBTUFRVBPYHFK-UHFFFAOYSA-N
XLogP5.51
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(4-bromo-3-methylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954394
ethyl 4-[(3-fluoro-4-methylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954381
ethyl 4-(benzylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954276
ethyl 4-[(5-acetamido-2-methoxyphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954425
ethyl 3,5-dimethyl-4-(1,2-oxazol-3-ylcarbamoyl)-1-prop-2-enylpyrrole-2-carboxylate
CID 43954415
ethyl 4-[(2,4-dichlorophenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954358
ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate
CID 43954354
ethyl 1-benzyl-3,5-dimethyl-4-(prop-2-enylcarbamoyl)pyrrole-2-carboxylate
CID 20879138
ethyl 3,5-dimethyl-4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate
CID 43954406
ethyl 4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954261
ethyl 4-(3-methoxypropylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954253
ethyl 4-(cyclododecylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954273

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[(4-phenoxyphenyl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[(4-phenoxyphenyl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate (CID 43954347) is ethyl 3,5-dimethyl-4-[(4-phenoxyphenyl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[(4-phenoxyphenyl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[(4-phenoxyphenyl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate is C=CCn1c(C)c(C(=O)Nc2ccc(Oc3ccccc3)cc2)c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 3,5-dimethyl-4-[(4-phenoxyphenyl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate?
The InChIKey is AHBTUFRVBPYHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-5-16-27-18(4)22(17(3)23(27)25(29)30-6-2)24(28)26-19-12-14-21(15-13-19)31-20-10-8-7-9-11-20/h5,7-15H,1,6,16H2,2-4H3,(H,26,28).
What are the key properties of ethyl 3,5-dimethyl-4-[(4-phenoxyphenyl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[(4-phenoxyphenyl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[(4-phenoxyphenyl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate is sourced from PubChem (CID 43954347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).