methyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

C23H27ClN2O4 — CID 42679516

IUPACmethyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESC=CCN(C(=O)c1ccc(Cl)cc1)C(C)C(=O)c1c(C)c(C(=O)OC)n(CC)c1C
InChIInChI=1S/C23H27ClN2O4/c1-7-13-26(22(28)17-9-11-18(24)12-10-17)16(5)21(27)19-14(3)20(23(29)30-6)25(8-2)15(19)4/h7,9-12,16H,1,8,13H2,2-6H3
InChIKeyBQUSZMNLRSCOEQ-UHFFFAOYSA-N
MW430.93 g/mol
LogP4.46
Rot. Bonds8

About methyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

methyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 42679516) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is methyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
PubChem CID42679516
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Namemethyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESC=CCN(C(=O)c1ccc(Cl)cc1)C(C)C(=O)c1c(C)c(C(=O)OC)n(CC)c1C
InChIInChI=1S/C23H27ClN2O4/c1-7-13-26(22(28)17-9-11-18(24)12-10-17)16(5)21(27)19-14(3)20(23(29)30-6)25(8-2)15(19)4/h7,9-12,16H,1,8,13H2,2-6H3
InChIKeyBQUSZMNLRSCOEQ-UHFFFAOYSA-N
XLogP4.46
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674986
methyl 4-[2-[(4-chlorobenzoyl)-(3-methoxypropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679428
methyl 4-[2-[(4-chlorobenzoyl)-(3-ethoxypropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679485
ethyl 4-[2-[(4-chlorobenzoyl)-ethylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679826
methyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42679488
methyl 4-[2-[cyclobutanecarbonyl(prop-2-enyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679506
methyl 4-[2-[benzoyl(2-methoxyethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679362
methyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674703
ethyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate
CID 42666689
methyl 4-[2-[benzoyl(3-methoxypropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679426
methyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677604
methyl 4-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677909

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (CID 42679516) is methyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is C=CCN(C(=O)c1ccc(Cl)cc1)C(C)C(=O)c1c(C)c(C(=O)OC)n(CC)c1C.
What is the InChIKey of methyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is BQUSZMNLRSCOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c1-7-13-26(22(28)17-9-11-18(24)12-10-17)16(5)21(27)19-14(3)20(23(29)30-6)25(8-2)15(19)4/h7,9-12,16H,1,8,13H2,2-6H3.
What are the key properties of methyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
methyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 430.93 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42679516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).