[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl] N-tert-butylcarbamate

C21H26ClNO3 — CID 170651078

IUPAC[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl] N-tert-butylcarbamate
SMILESCOc1cc(Cl)c(C2(C)CC2)cc1C#CC1(OC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C21H26ClNO3/c1-19(2,3)23-18(24)26-21(10-11-21)7-6-14-12-15(20(4)8-9-20)16(22)13-17(14)25-5/h12-13H,8-11H2,1-5H3,(H,23,24)
InChIKeyCWKHSZHUEJPHKW-UHFFFAOYSA-N
MW375.90 g/mol
LogP4.81
Rot. Bonds3

About [1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl] N-tert-butylcarbamate

[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl] N-tert-butylcarbamate (PubChem CID 170651078) has the molecular formula C21H26ClNO3 and a molecular weight of 375.90 g/mol. Its IUPAC name is [1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl] N-tert-butylcarbamate
PubChem CID170651078
Molecular FormulaC21H26ClNO3
Molecular Weight375.90 g/mol
Exact Mass375.16
IUPAC Name[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl] N-tert-butylcarbamate
SMILESCOc1cc(Cl)c(C2(C)CC2)cc1C#CC1(OC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C21H26ClNO3/c1-19(2,3)23-18(24)26-21(10-11-21)7-6-14-12-15(20(4)8-9-20)16(22)13-17(14)25-5/h12-13H,8-11H2,1-5H3,(H,23,24)
InChIKeyCWKHSZHUEJPHKW-UHFFFAOYSA-N
XLogP4.81
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl] N-tert-butylcarbamate?
The IUPAC name of [1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl] N-tert-butylcarbamate (CID 170651078) is [1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl] N-tert-butylcarbamate.
What is the SMILES notation for [1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl] N-tert-butylcarbamate?
The canonical SMILES for [1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl] N-tert-butylcarbamate is COc1cc(Cl)c(C2(C)CC2)cc1C#CC1(OC(=O)NC(C)(C)C)CC1.
What is the InChIKey of [1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl] N-tert-butylcarbamate?
The InChIKey is CWKHSZHUEJPHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO3/c1-19(2,3)23-18(24)26-21(10-11-21)7-6-14-12-15(20(4)8-9-20)16(22)13-17(14)25-5/h12-13H,8-11H2,1-5H3,(H,23,24).
What are the key properties of [1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl] N-tert-butylcarbamate?
[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl] N-tert-butylcarbamate has a molecular weight of 375.90 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl] N-tert-butylcarbamate is sourced from PubChem (CID 170651078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).