[4-[2-[2-[(2S)-2-methylbutoxy]-4-pyridinyl]ethynyl]phenyl] 4-nonoxybenzoate

C34H41NO4 — CID 102210952

IUPAC[4-[2-[2-[(2S)-2-methylbutoxy]-4-pyridinyl]ethynyl]phenyl] 4-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C#Cc3ccnc(OC[C@@H](C)CC)c3)cc2)cc1
InChIInChI=1S/C34H41NO4/c1-4-6-7-8-9-10-11-24-37-31-20-16-30(17-21-31)34(36)39-32-18-14-28(15-19-32)12-13-29-22-23-35-33(25-29)38-26-27(3)5-2/h14-23,25,27H,4-11,24,26H2,1-3H3/t27-/m0/s1
InChIKeyFMUIOMYBKYFPOS-MHZLTWQESA-N
MW527.71 g/mol
LogP8.25
Rot. Bonds15

About [4-[2-[2-[(2S)-2-methylbutoxy]-4-pyridinyl]ethynyl]phenyl] 4-nonoxybenzoate

[4-[2-[2-[(2S)-2-methylbutoxy]-4-pyridinyl]ethynyl]phenyl] 4-nonoxybenzoate (PubChem CID 102210952) has the molecular formula C34H41NO4 and a molecular weight of 527.71 g/mol. Its IUPAC name is [4-[2-[2-[(2S)-2-methylbutoxy]-4-pyridinyl]ethynyl]phenyl] 4-nonoxybenzoate.

Molecular Properties

Compound Name[4-[2-[2-[(2S)-2-methylbutoxy]-4-pyridinyl]ethynyl]phenyl] 4-nonoxybenzoate
PubChem CID102210952
Molecular FormulaC34H41NO4
Molecular Weight527.71 g/mol
Exact Mass527.30
IUPAC Name[4-[2-[2-[(2S)-2-methylbutoxy]-4-pyridinyl]ethynyl]phenyl] 4-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C#Cc3ccnc(OC[C@@H](C)CC)c3)cc2)cc1
InChIInChI=1S/C34H41NO4/c1-4-6-7-8-9-10-11-24-37-31-20-16-30(17-21-31)34(36)39-32-18-14-28(15-19-32)12-13-29-22-23-35-33(25-29)38-26-27(3)5-2/h14-23,25,27H,4-11,24,26H2,1-3H3/t27-/m0/s1
InChIKeyFMUIOMYBKYFPOS-MHZLTWQESA-N
XLogP8.25
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-methylbutyl] 4-[2-(4-octoxyphenyl)ethynyl]benzoate
CID 102437385
[6-[(2S)-2-methylbutoxy]pyridazin-3-yl] 4-dodecoxybenzoate
CID 14250889
(4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate
CID 102437397
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate
CID 101003152
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[(2S)-2-methylbutoxy]-4-pyridinyl]ethynyl]phenyl] 4-nonoxybenzoate?
The IUPAC name of [4-[2-[2-[(2S)-2-methylbutoxy]-4-pyridinyl]ethynyl]phenyl] 4-nonoxybenzoate (CID 102210952) is [4-[2-[2-[(2S)-2-methylbutoxy]-4-pyridinyl]ethynyl]phenyl] 4-nonoxybenzoate.
What is the SMILES notation for [4-[2-[2-[(2S)-2-methylbutoxy]-4-pyridinyl]ethynyl]phenyl] 4-nonoxybenzoate?
The canonical SMILES for [4-[2-[2-[(2S)-2-methylbutoxy]-4-pyridinyl]ethynyl]phenyl] 4-nonoxybenzoate is CCCCCCCCCOc1ccc(C(=O)Oc2ccc(C#Cc3ccnc(OC[C@@H](C)CC)c3)cc2)cc1.
What is the InChIKey of [4-[2-[2-[(2S)-2-methylbutoxy]-4-pyridinyl]ethynyl]phenyl] 4-nonoxybenzoate?
The InChIKey is FMUIOMYBKYFPOS-MHZLTWQESA-N. The full InChI is InChI=1S/C34H41NO4/c1-4-6-7-8-9-10-11-24-37-31-20-16-30(17-21-31)34(36)39-32-18-14-28(15-19-32)12-13-29-22-23-35-33(25-29)38-26-27(3)5-2/h14-23,25,27H,4-11,24,26H2,1-3H3/t27-/m0/s1.
What are the key properties of [4-[2-[2-[(2S)-2-methylbutoxy]-4-pyridinyl]ethynyl]phenyl] 4-nonoxybenzoate?
[4-[2-[2-[(2S)-2-methylbutoxy]-4-pyridinyl]ethynyl]phenyl] 4-nonoxybenzoate has a molecular weight of 527.71 g/mol, XLogP of 8.25, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[(2S)-2-methylbutoxy]-4-pyridinyl]ethynyl]phenyl] 4-nonoxybenzoate is sourced from PubChem (CID 102210952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).