2-(1,3-benzodioxol-5-yl)-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide

C32H29NO6 — CID 58523067

IUPAC2-(1,3-benzodioxol-5-yl)-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)NC(COCc1ccccc1)C(=O)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C32H29NO6/c34-29(17-23-11-14-27(15-12-23)39-26-9-5-2-6-10-26)28(21-36-20-24-7-3-1-4-8-24)33-32(35)19-25-13-16-30-31(18-25)38-22-37-30/h1-16,18,28H,17,19-22H2,(H,33,35)
InChIKeyAIZGAYBBVCYFBR-UHFFFAOYSA-N
MW523.59 g/mol
LogP5.26
Rot. Bonds12

About 2-(1,3-benzodioxol-5-yl)-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide

2-(1,3-benzodioxol-5-yl)-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide (PubChem CID 58523067) has the molecular formula C32H29NO6 and a molecular weight of 523.59 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide
PubChem CID58523067
Molecular FormulaC32H29NO6
Molecular Weight523.59 g/mol
Exact Mass523.20
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)NC(COCc1ccccc1)C(=O)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C32H29NO6/c34-29(17-23-11-14-27(15-12-23)39-26-9-5-2-6-10-26)28(21-36-20-24-7-3-1-4-8-24)33-32(35)19-25-13-16-30-31(18-25)38-22-37-30/h1-16,18,28H,17,19-22H2,(H,33,35)
InChIKeyAIZGAYBBVCYFBR-UHFFFAOYSA-N
XLogP5.26
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide
CID 58523230
N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]hexanamide
CID 58523151
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
N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-pyrazin-2-ylacetamide
CID 58523198
4-(3,4-dimethoxyphenyl)-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]butanamide
CID 58523266
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
7-methoxy-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 58522947
[2-methyl-6-[[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]carbamoyl]phenyl]-oxoazanium
CID 58523072
3-methyl-2-nitroso-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]benzamide
CID 58523073
2-(benzotriazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide
CID 58523192

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide (CID 58523067) is 2-(1,3-benzodioxol-5-yl)-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide is O=C(Cc1ccc2c(c1)OCO2)NC(COCc1ccccc1)C(=O)Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide?
The InChIKey is AIZGAYBBVCYFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO6/c34-29(17-23-11-14-27(15-12-23)39-26-9-5-2-6-10-26)28(21-36-20-24-7-3-1-4-8-24)33-32(35)19-25-13-16-30-31(18-25)38-22-37-30/h1-16,18,28H,17,19-22H2,(H,33,35).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide has a molecular weight of 523.59 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide is sourced from PubChem (CID 58523067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).