[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl] carbamate

C17H18ClNO3 — CID 175065594

IUPAC[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl] carbamate
SMILESCOc1cc(Cl)c(C2(C)CC2)cc1C#CC1(OC(N)=O)CC1
InChIInChI=1S/C17H18ClNO3/c1-16(5-6-16)12-9-11(14(21-2)10-13(12)18)3-4-17(7-8-17)22-15(19)20/h9-10H,5-8H2,1-2H3,(H2,19,20)
InChIKeyHKOVXBNOLUIOFB-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.38
Rot. Bonds3

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

[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl] carbamate (PubChem CID 175065594) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is [1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl] carbamate.

Molecular Properties

Compound Name[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl] carbamate
PubChem CID175065594
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Name[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl] carbamate
SMILESCOc1cc(Cl)c(C2(C)CC2)cc1C#CC1(OC(N)=O)CC1
InChIInChI=1S/C17H18ClNO3/c1-16(5-6-16)12-9-11(14(21-2)10-13(12)18)3-4-17(7-8-17)22-15(19)20/h9-10H,5-8H2,1-2H3,(H2,19,20)
InChIKeyHKOVXBNOLUIOFB-UHFFFAOYSA-N
XLogP3.38
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.38
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] carbamate?
The IUPAC name of [1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl] carbamate (CID 175065594) is [1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl] carbamate.
What is the SMILES notation for [1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl] carbamate?
The canonical SMILES for [1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl] carbamate is COc1cc(Cl)c(C2(C)CC2)cc1C#CC1(OC(N)=O)CC1.
What is the InChIKey of [1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl] carbamate?
The InChIKey is HKOVXBNOLUIOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-16(5-6-16)12-9-11(14(21-2)10-13(12)18)3-4-17(7-8-17)22-15(19)20/h9-10H,5-8H2,1-2H3,(H2,19,20).
What are the key properties of [1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl] carbamate?
[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl] carbamate has a molecular weight of 319.79 g/mol, XLogP of 3.38, 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] carbamate is sourced from PubChem (CID 175065594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).