acetylene;1-[4-(1-hydroxyheptan-2-yl)phenyl]pyrrolidin-2-one;4-methoxybenzoic acid

C27H35NO5 — CID 143545914

IUPACacetylene;1-[4-(1-hydroxyheptan-2-yl)phenyl]pyrrolidin-2-one;4-methoxybenzoic acid
SMILESC#C.CCCCCC(CO)c1ccc(N2CCCC2=O)cc1.COc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H25NO2.C8H8O3.C2H2/c1-2-3-4-6-15(13-19)14-8-10-16(11-9-14)18-12-5-7-17(18)20;1-11-7-4-2-6(3-5-7)8(9)10;1-2/h8-11,15,19H,2-7,12-13H2,1H3;2-5H,1H3,(H,9,10);1-2H
InChIKeySXRURILKKASYTH-UHFFFAOYSA-N
MW453.58 g/mol
LogP5.11
Rot. Bonds9

About acetylene;1-[4-(1-hydroxyheptan-2-yl)phenyl]pyrrolidin-2-one;4-methoxybenzoic acid

acetylene;1-[4-(1-hydroxyheptan-2-yl)phenyl]pyrrolidin-2-one;4-methoxybenzoic acid (PubChem CID 143545914) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is acetylene;1-[4-(1-hydroxyheptan-2-yl)phenyl]pyrrolidin-2-one;4-methoxybenzoic acid.

Molecular Properties

Compound Nameacetylene;1-[4-(1-hydroxyheptan-2-yl)phenyl]pyrrolidin-2-one;4-methoxybenzoic acid
PubChem CID143545914
Molecular FormulaC27H35NO5
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC Nameacetylene;1-[4-(1-hydroxyheptan-2-yl)phenyl]pyrrolidin-2-one;4-methoxybenzoic acid
SMILESC#C.CCCCCC(CO)c1ccc(N2CCCC2=O)cc1.COc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H25NO2.C8H8O3.C2H2/c1-2-3-4-6-15(13-19)14-8-10-16(11-9-14)18-12-5-7-17(18)20;1-11-7-4-2-6(3-5-7)8(9)10;1-2/h8-11,15,19H,2-7,12-13H2,1H3;2-5H,1H3,(H,9,10);1-2H
InChIKeySXRURILKKASYTH-UHFFFAOYSA-N
XLogP5.11
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-methoxyphenyl)propyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 24547712
1-(4-heptanoylphenyl)pyrrolidin-2-one
CID 114752117
N-(4-methoxyphenyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 9412020
1-(4-methoxyphenyl)azepan-2-one
CID 66742326
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8950032
1-[4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one
CID 7638070
2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 41410548
N-(4-methoxyphenyl)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 9042283
N-[(1S)-1-(4-methoxyphenyl)propyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 51577737
2-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide
CID 141059160
1-(4-pentan-3-ylphenyl)piperidin-2-one;propane
CID 169104923
1-[4-[2-(4-propanoylphenoxy)acetyl]phenyl]pyrrolidin-2-one
CID 8650952

Frequently Asked Questions

What is the IUPAC name of acetylene;1-[4-(1-hydroxyheptan-2-yl)phenyl]pyrrolidin-2-one;4-methoxybenzoic acid?
The IUPAC name of acetylene;1-[4-(1-hydroxyheptan-2-yl)phenyl]pyrrolidin-2-one;4-methoxybenzoic acid (CID 143545914) is acetylene;1-[4-(1-hydroxyheptan-2-yl)phenyl]pyrrolidin-2-one;4-methoxybenzoic acid.
What is the SMILES notation for acetylene;1-[4-(1-hydroxyheptan-2-yl)phenyl]pyrrolidin-2-one;4-methoxybenzoic acid?
The canonical SMILES for acetylene;1-[4-(1-hydroxyheptan-2-yl)phenyl]pyrrolidin-2-one;4-methoxybenzoic acid is C#C.CCCCCC(CO)c1ccc(N2CCCC2=O)cc1.COc1ccc(C(=O)O)cc1.
What is the InChIKey of acetylene;1-[4-(1-hydroxyheptan-2-yl)phenyl]pyrrolidin-2-one;4-methoxybenzoic acid?
The InChIKey is SXRURILKKASYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2.C8H8O3.C2H2/c1-2-3-4-6-15(13-19)14-8-10-16(11-9-14)18-12-5-7-17(18)20;1-11-7-4-2-6(3-5-7)8(9)10;1-2/h8-11,15,19H,2-7,12-13H2,1H3;2-5H,1H3,(H,9,10);1-2H.
What are the key properties of acetylene;1-[4-(1-hydroxyheptan-2-yl)phenyl]pyrrolidin-2-one;4-methoxybenzoic acid?
acetylene;1-[4-(1-hydroxyheptan-2-yl)phenyl]pyrrolidin-2-one;4-methoxybenzoic acid has a molecular weight of 453.58 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-[4-(1-hydroxyheptan-2-yl)phenyl]pyrrolidin-2-one;4-methoxybenzoic acid is sourced from PubChem (CID 143545914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).