methyl 4-[(5R,6S)-6-(6-chloro-3-pyridinyl)-5-methylhept-1-ynyl]benzoate

C21H22ClNO2 — CID 88542691

IUPACmethyl 4-[(5R,6S)-6-(6-chloro-3-pyridinyl)-5-methylhept-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(C#CCC[C@@H](C)[C@H](C)c2ccc(Cl)nc2)cc1
InChIInChI=1S/C21H22ClNO2/c1-15(16(2)19-12-13-20(22)23-14-19)6-4-5-7-17-8-10-18(11-9-17)21(24)25-3/h8-16H,4,6H2,1-3H3/t15-,16+/m1/s1
InChIKeyAPIOPYXJIRVGRP-CVEARBPZSA-N
MW355.87 g/mol
LogP5.09
Rot. Bonds5

About methyl 4-[(5R,6S)-6-(6-chloro-3-pyridinyl)-5-methylhept-1-ynyl]benzoate

methyl 4-[(5R,6S)-6-(6-chloro-3-pyridinyl)-5-methylhept-1-ynyl]benzoate (PubChem CID 88542691) has the molecular formula C21H22ClNO2 and a molecular weight of 355.87 g/mol. Its IUPAC name is methyl 4-[(5R,6S)-6-(6-chloro-3-pyridinyl)-5-methylhept-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5R,6S)-6-(6-chloro-3-pyridinyl)-5-methylhept-1-ynyl]benzoate
PubChem CID88542691
Molecular FormulaC21H22ClNO2
Molecular Weight355.87 g/mol
Exact Mass355.13
IUPAC Namemethyl 4-[(5R,6S)-6-(6-chloro-3-pyridinyl)-5-methylhept-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(C#CCC[C@@H](C)[C@H](C)c2ccc(Cl)nc2)cc1
InChIInChI=1S/C21H22ClNO2/c1-15(16(2)19-12-13-20(22)23-14-19)6-4-5-7-17-8-10-18(11-9-17)21(24)25-3/h8-16H,4,6H2,1-3H3/t15-,16+/m1/s1
InChIKeyAPIOPYXJIRVGRP-CVEARBPZSA-N
XLogP5.09
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.87
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-[(5R,6S)-6-(6-chloro-3-pyridinyl)-5-methylhept-1-ynyl]benzoate with MolForge

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Related Compounds

methyl 4-(4-phenylmethoxybut-1-ynyl)benzoate
CID 71503765
methyl 4-[[(6-chloropyridine-3-carbonyl)-methylamino]methyl]benzoate
CID 37417334
methyl 4-[2-tri(propan-2-yl)silylethynyl]benzoate
CID 162416896
(2R)-2-[(1S)-1-(6-chloro-3-pyridinyl)ethyl]hex-5-ynoic acid
CID 88542689
methyl 4-(1-hydroxy-4-phenylbut-3-ynyl)benzoate
CID 71419584
methyl 4-(3-hydroxybut-1-ynyl)benzoate
CID 23006394
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-(4-methoxy-3-methylbut-1-ynyl)benzoate
CID 171072326
methyl 4-[(6-chloro-3-pyridinyl)carbamothioylcarbamoyl]benzoate
CID 54788163
methyl 4-[2-[3,6-bis(2-methylpropyl)pyrazin-2-yl]ethynyl]benzoate
CID 14148506
2-methylpropyl 4-(4-hydroxybut-1-ynyl)benzoate
CID 68845782
methyl 4-[3-[[4-[3-[(4-bromophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methoxy]prop-1-ynyl]benzoate
CID 101377922

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5R,6S)-6-(6-chloro-3-pyridinyl)-5-methylhept-1-ynyl]benzoate?
The IUPAC name of methyl 4-[(5R,6S)-6-(6-chloro-3-pyridinyl)-5-methylhept-1-ynyl]benzoate (CID 88542691) is methyl 4-[(5R,6S)-6-(6-chloro-3-pyridinyl)-5-methylhept-1-ynyl]benzoate.
What is the SMILES notation for methyl 4-[(5R,6S)-6-(6-chloro-3-pyridinyl)-5-methylhept-1-ynyl]benzoate?
The canonical SMILES for methyl 4-[(5R,6S)-6-(6-chloro-3-pyridinyl)-5-methylhept-1-ynyl]benzoate is COC(=O)c1ccc(C#CCC[C@@H](C)[C@H](C)c2ccc(Cl)nc2)cc1.
What is the InChIKey of methyl 4-[(5R,6S)-6-(6-chloro-3-pyridinyl)-5-methylhept-1-ynyl]benzoate?
The InChIKey is APIOPYXJIRVGRP-CVEARBPZSA-N. The full InChI is InChI=1S/C21H22ClNO2/c1-15(16(2)19-12-13-20(22)23-14-19)6-4-5-7-17-8-10-18(11-9-17)21(24)25-3/h8-16H,4,6H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of methyl 4-[(5R,6S)-6-(6-chloro-3-pyridinyl)-5-methylhept-1-ynyl]benzoate?
methyl 4-[(5R,6S)-6-(6-chloro-3-pyridinyl)-5-methylhept-1-ynyl]benzoate has a molecular weight of 355.87 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5R,6S)-6-(6-chloro-3-pyridinyl)-5-methylhept-1-ynyl]benzoate is sourced from PubChem (CID 88542691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).