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

C17H18ClNO3 — CID 139330145

IUPAC[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamic acid
SMILESCOc1cc(Cl)c(C2(C)CC2)cc1C#CC1(NC(=O)O)CC1
InChIInChI=1S/C17H18ClNO3/c1-16(5-6-16)12-9-11(14(22-2)10-13(12)18)3-4-17(7-8-17)19-15(20)21/h9-10,19H,5-8H2,1-2H3,(H,20,21)
InChIKeyDIDDZCMQVQMGNP-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.55
Rot. Bonds3

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

[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamic acid (PubChem CID 139330145) 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]carbamic acid.

Molecular Properties

Compound Name[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamic acid
PubChem CID139330145
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Name[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamic acid
SMILESCOc1cc(Cl)c(C2(C)CC2)cc1C#CC1(NC(=O)O)CC1
InChIInChI=1S/C17H18ClNO3/c1-16(5-6-16)12-9-11(14(22-2)10-13(12)18)3-4-17(7-8-17)19-15(20)21/h9-10,19H,5-8H2,1-2H3,(H,20,21)
InChIKeyDIDDZCMQVQMGNP-UHFFFAOYSA-N
XLogP3.55
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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]carbamic acid?
The IUPAC name of [1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamic acid (CID 139330145) is [1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamic acid.
What is the SMILES notation for [1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamic acid?
The canonical SMILES for [1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamic acid is COc1cc(Cl)c(C2(C)CC2)cc1C#CC1(NC(=O)O)CC1.
What is the InChIKey of [1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamic acid?
The InChIKey is DIDDZCMQVQMGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-16(5-6-16)12-9-11(14(22-2)10-13(12)18)3-4-17(7-8-17)19-15(20)21/h9-10,19H,5-8H2,1-2H3,(H,20,21).
What are the key properties of [1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamic acid?
[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamic acid has a molecular weight of 319.79 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamic acid is sourced from PubChem (CID 139330145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).