tert-butyl 5-chloro-2-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-ynyl]benzoate

C26H24ClNO3 — CID 23033135

IUPACtert-butyl 5-chloro-2-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-ynyl]benzoate
SMILESCc1ccc(C(=O)c2cccn2CC#Cc2ccc(Cl)cc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H24ClNO3/c1-18-9-11-20(12-10-18)24(29)23-8-6-16-28(23)15-5-7-19-13-14-21(27)17-22(19)25(30)31-26(2,3)4/h6,8-14,16-17H,15H2,1-4H3
InChIKeyRVZIUFLRMJNAPQ-UHFFFAOYSA-N
MW433.94 g/mol
LogP5.69
Rot. Bonds4

About tert-butyl 5-chloro-2-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-ynyl]benzoate

tert-butyl 5-chloro-2-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-ynyl]benzoate (PubChem CID 23033135) has the molecular formula C26H24ClNO3 and a molecular weight of 433.94 g/mol. Its IUPAC name is tert-butyl 5-chloro-2-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-ynyl]benzoate.

Molecular Properties

Compound Nametert-butyl 5-chloro-2-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-ynyl]benzoate
PubChem CID23033135
Molecular FormulaC26H24ClNO3
Molecular Weight433.94 g/mol
Exact Mass433.14
IUPAC Nametert-butyl 5-chloro-2-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-ynyl]benzoate
SMILESCc1ccc(C(=O)c2cccn2CC#Cc2ccc(Cl)cc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H24ClNO3/c1-18-9-11-20(12-10-18)24(29)23-8-6-16-28(23)15-5-7-19-13-14-21(27)17-22(19)25(30)31-26(2,3)4/h6,8-14,16-17H,15H2,1-4H3
InChIKeyRVZIUFLRMJNAPQ-UHFFFAOYSA-N
XLogP5.69
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.94
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-2-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-ynyl]benzoate?
The IUPAC name of tert-butyl 5-chloro-2-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-ynyl]benzoate (CID 23033135) is tert-butyl 5-chloro-2-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-ynyl]benzoate.
What is the SMILES notation for tert-butyl 5-chloro-2-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-ynyl]benzoate?
The canonical SMILES for tert-butyl 5-chloro-2-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-ynyl]benzoate is Cc1ccc(C(=O)c2cccn2CC#Cc2ccc(Cl)cc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 5-chloro-2-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-ynyl]benzoate?
The InChIKey is RVZIUFLRMJNAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO3/c1-18-9-11-20(12-10-18)24(29)23-8-6-16-28(23)15-5-7-19-13-14-21(27)17-22(19)25(30)31-26(2,3)4/h6,8-14,16-17H,15H2,1-4H3.
What are the key properties of tert-butyl 5-chloro-2-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-ynyl]benzoate?
tert-butyl 5-chloro-2-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-ynyl]benzoate has a molecular weight of 433.94 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-2-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-ynyl]benzoate is sourced from PubChem (CID 23033135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).