N-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-oxobutanamide

C26H29NO4 — CID 54216808

IUPACN-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-oxobutanamide
SMILESCOc1ccc(C(C#Cc2ccccc2)CNC(=O)CC(C)=O)cc1OC1CCCC1
InChIInChI=1S/C26H29NO4/c1-19(28)16-26(29)27-18-22(13-12-20-8-4-3-5-9-20)21-14-15-24(30-2)25(17-21)31-23-10-6-7-11-23/h3-5,8-9,14-15,17,22-23H,6-7,10-11,16,18H2,1-2H3,(H,27,29)
InChIKeyPZTHIEJOVQBXCD-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.25
Rot. Bonds8

About N-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-oxobutanamide

N-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-oxobutanamide (PubChem CID 54216808) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is N-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-oxobutanamide
PubChem CID54216808
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC NameN-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-oxobutanamide
SMILESCOc1ccc(C(C#Cc2ccccc2)CNC(=O)CC(C)=O)cc1OC1CCCC1
InChIInChI=1S/C26H29NO4/c1-19(28)16-26(29)27-18-22(13-12-20-8-4-3-5-9-20)21-14-15-24(30-2)25(17-21)31-23-10-6-7-11-23/h3-5,8-9,14-15,17,22-23H,6-7,10-11,16,18H2,1-2H3,(H,27,29)
InChIKeyPZTHIEJOVQBXCD-UHFFFAOYSA-N
XLogP4.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-oxobutanamide?
The IUPAC name of N-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-oxobutanamide (CID 54216808) is N-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-oxobutanamide.
What is the SMILES notation for N-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-oxobutanamide?
The canonical SMILES for N-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-oxobutanamide is COc1ccc(C(C#Cc2ccccc2)CNC(=O)CC(C)=O)cc1OC1CCCC1.
What is the InChIKey of N-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-oxobutanamide?
The InChIKey is PZTHIEJOVQBXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-19(28)16-26(29)27-18-22(13-12-20-8-4-3-5-9-20)21-14-15-24(30-2)25(17-21)31-23-10-6-7-11-23/h3-5,8-9,14-15,17,22-23H,6-7,10-11,16,18H2,1-2H3,(H,27,29).
What are the key properties of N-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-oxobutanamide?
N-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-oxobutanamide has a molecular weight of 419.52 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-oxobutanamide is sourced from PubChem (CID 54216808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).