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

C23H22ClNO3 — CID 139335591

IUPACphenyl N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamate
SMILESCOc1cc(Cl)c(C2(C)CC2)cc1C#CC1(NC(=O)Oc2ccccc2)CC1
InChIInChI=1S/C23H22ClNO3/c1-22(10-11-22)18-14-16(20(27-2)15-19(18)24)8-9-23(12-13-23)25-21(26)28-17-6-4-3-5-7-17/h3-7,14-15H,10-13H2,1-2H3,(H,25,26)
InChIKeyMNMDXSOLVZBGKL-UHFFFAOYSA-N
MW395.89 g/mol
LogP5.07
Rot. Bonds4

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

phenyl N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamate (PubChem CID 139335591) has the molecular formula C23H22ClNO3 and a molecular weight of 395.89 g/mol. Its IUPAC name is phenyl N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamate.

Molecular Properties

Compound Namephenyl N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamate
PubChem CID139335591
Molecular FormulaC23H22ClNO3
Molecular Weight395.89 g/mol
Exact Mass395.13
IUPAC Namephenyl N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamate
SMILESCOc1cc(Cl)c(C2(C)CC2)cc1C#CC1(NC(=O)Oc2ccccc2)CC1
InChIInChI=1S/C23H22ClNO3/c1-22(10-11-22)18-14-16(20(27-2)15-19(18)24)8-9-23(12-13-23)25-21(26)28-17-6-4-3-5-7-17/h3-7,14-15H,10-13H2,1-2H3,(H,25,26)
InChIKeyMNMDXSOLVZBGKL-UHFFFAOYSA-N
XLogP5.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.89
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide
CID 162491609
[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl] carbamate
CID 175065594
methyl 3-(phenoxycarbonylamino)bicyclo[1.1.1]pentane-1-carboxylate
CID 170171178
tert-butyl N-[1-[2-(3-bromo-4-chlorophenyl)ethynyl]cyclopropyl]carbamate
CID 139335585
phenyl N-(1-bicyclo[2.2.2]octanyl)carbamate
CID 170173348
1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 105424298
phenyl N-(3-methyl-1,1-dioxothiolan-3-yl)carbamate
CID 3814672
phenyl N-(2-methoxy-5-nitrophenyl)carbamate
CID 12941467
phenyl N-[1-(hydroxymethyl)cyclopentyl]carbamate
CID 62521229
phenyl N-(3-hydroxy-4-methoxyphenyl)carbamate
CID 60637496
2-chloro-N-[1-(2-methoxyphenyl)cyclopropyl]acetamide
CID 166408887
2-[1-(2-chloro-5-hydroxy-4-methoxyphenyl)cyclopropyl]acetic acid
CID 117394939

Frequently Asked Questions

What is the IUPAC name of phenyl N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamate?
The IUPAC name of phenyl N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamate (CID 139335591) is phenyl N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamate.
What is the SMILES notation for phenyl N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamate?
The canonical SMILES for phenyl N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamate is COc1cc(Cl)c(C2(C)CC2)cc1C#CC1(NC(=O)Oc2ccccc2)CC1.
What is the InChIKey of phenyl N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamate?
The InChIKey is MNMDXSOLVZBGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO3/c1-22(10-11-22)18-14-16(20(27-2)15-19(18)24)8-9-23(12-13-23)25-21(26)28-17-6-4-3-5-7-17/h3-7,14-15H,10-13H2,1-2H3,(H,25,26).
What are the key properties of phenyl N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamate?
phenyl N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamate has a molecular weight of 395.89 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamate is sourced from PubChem (CID 139335591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).