methyl 2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate

C34H41NO3 — CID 57443542

IUPACmethyl 2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate
SMILESCCC(O)(C#Cc1ccc(C(CC)(CC)c2ccc(-c3cncc(CC(=O)OC)c3)c(C)c2)cc1C)CC
InChIInChI=1S/C34H41NO3/c1-8-33(37,9-2)17-16-27-12-13-29(18-24(27)5)34(10-3,11-4)30-14-15-31(25(6)19-30)28-20-26(22-35-23-28)21-32(36)38-7/h12-15,18-20,22-23,37H,8-11,21H2,1-7H3
InChIKeyHCUHYHMTHLVZSF-UHFFFAOYSA-N
MW511.71 g/mol
LogP7.09
Rot. Bonds9

About methyl 2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate

methyl 2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate (PubChem CID 57443542) has the molecular formula C34H41NO3 and a molecular weight of 511.71 g/mol. Its IUPAC name is methyl 2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate
PubChem CID57443542
Molecular FormulaC34H41NO3
Molecular Weight511.71 g/mol
Exact Mass511.31
IUPAC Namemethyl 2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate
SMILESCCC(O)(C#Cc1ccc(C(CC)(CC)c2ccc(-c3cncc(CC(=O)OC)c3)c(C)c2)cc1C)CC
InChIInChI=1S/C34H41NO3/c1-8-33(37,9-2)17-16-27-12-13-29(18-24(27)5)34(10-3,11-4)30-14-15-31(25(6)19-30)28-20-26(22-35-23-28)21-32(36)38-7/h12-15,18-20,22-23,37H,8-11,21H2,1-7H3
InChIKeyHCUHYHMTHLVZSF-UHFFFAOYSA-N
XLogP7.09
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate (CID 57443542) is methyl 2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate is CCC(O)(C#Cc1ccc(C(CC)(CC)c2ccc(-c3cncc(CC(=O)OC)c3)c(C)c2)cc1C)CC.
What is the InChIKey of methyl 2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate?
The InChIKey is HCUHYHMTHLVZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO3/c1-8-33(37,9-2)17-16-27-12-13-29(18-24(27)5)34(10-3,11-4)30-14-15-31(25(6)19-30)28-20-26(22-35-23-28)21-32(36)38-7/h12-15,18-20,22-23,37H,8-11,21H2,1-7H3.
What are the key properties of methyl 2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate?
methyl 2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate has a molecular weight of 511.71 g/mol, XLogP of 7.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate is sourced from PubChem (CID 57443542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).