N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]hexanamide

C29H33NO4 — CID 58523151

IUPACN-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]hexanamide
SMILESCCCCCC(=O)NC(COCc1ccccc1)C(=O)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H33NO4/c1-2-3-6-15-29(32)30-27(22-33-21-24-11-7-4-8-12-24)28(31)20-23-16-18-26(19-17-23)34-25-13-9-5-10-14-25/h4-5,7-14,16-19,27H,2-3,6,15,20-22H2,1H3,(H,30,32)
InChIKeyRSNQHUOQXXWDJW-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.87
Rot. Bonds14

About N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]hexanamide

N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]hexanamide (PubChem CID 58523151) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]hexanamide.

Molecular Properties

Compound NameN-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]hexanamide
PubChem CID58523151
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC NameN-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]hexanamide
SMILESCCCCCC(=O)NC(COCc1ccccc1)C(=O)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H33NO4/c1-2-3-6-15-29(32)30-27(22-33-21-24-11-7-4-8-12-24)28(31)20-23-16-18-26(19-17-23)34-25-13-9-5-10-14-25/h4-5,7-14,16-19,27H,2-3,6,15,20-22H2,1H3,(H,30,32)
InChIKeyRSNQHUOQXXWDJW-UHFFFAOYSA-N
XLogP5.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dimethoxyphenyl)-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]butanamide
CID 58523266
N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide
CID 58523230
2-oxo-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-2-phenylacetamide
CID 58523214
2-(2,5-dichlorophenyl)-N-[(2S)-3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide
CID 58523180
2-(1,3-benzodioxol-5-yl)-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide
CID 58523067
tetradecyl (2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoate
CID 156633534
2-methoxy-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-2-phenylacetamide
CID 58523051
N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-pyrazin-2-ylacetamide
CID 58523198
N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 58523106
[2-methyl-6-[[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]carbamoyl]phenyl]-oxoazanium
CID 58523072
N-[4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 58523220
2-chloro-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]pyridine-3-carboxamide
CID 58523019

Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]hexanamide?
The IUPAC name of N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]hexanamide (CID 58523151) is N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]hexanamide.
What is the SMILES notation for N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]hexanamide?
The canonical SMILES for N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]hexanamide is CCCCCC(=O)NC(COCc1ccccc1)C(=O)Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]hexanamide?
The InChIKey is RSNQHUOQXXWDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4/c1-2-3-6-15-29(32)30-27(22-33-21-24-11-7-4-8-12-24)28(31)20-23-16-18-26(19-17-23)34-25-13-9-5-10-14-25/h4-5,7-14,16-19,27H,2-3,6,15,20-22H2,1H3,(H,30,32).
What are the key properties of N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]hexanamide?
N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]hexanamide has a molecular weight of 459.59 g/mol, XLogP of 5.87, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]hexanamide is sourced from PubChem (CID 58523151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).