3-methyl-2-nitroso-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]benzamide

C31H28N2O5 — CID 58523073

IUPAC3-methyl-2-nitroso-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]benzamide
SMILESCc1cccc(C(=O)NC(COCc2ccccc2)C(=O)Cc2ccc(Oc3ccccc3)cc2)c1N=O
InChIInChI=1S/C31H28N2O5/c1-22-9-8-14-27(30(22)33-36)31(35)32-28(21-37-20-24-10-4-2-5-11-24)29(34)19-23-15-17-26(18-16-23)38-25-12-6-3-7-13-25/h2-18,28H,19-21H2,1H3,(H,32,35)
InChIKeyNXGVPVDXBCIGCY-UHFFFAOYSA-N
MW508.57 g/mol
LogP6.31
Rot. Bonds12

About 3-methyl-2-nitroso-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]benzamide

3-methyl-2-nitroso-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]benzamide (PubChem CID 58523073) has the molecular formula C31H28N2O5 and a molecular weight of 508.57 g/mol. Its IUPAC name is 3-methyl-2-nitroso-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]benzamide.

Molecular Properties

Compound Name3-methyl-2-nitroso-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]benzamide
PubChem CID58523073
Molecular FormulaC31H28N2O5
Molecular Weight508.57 g/mol
Exact Mass508.20
IUPAC Name3-methyl-2-nitroso-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]benzamide
SMILESCc1cccc(C(=O)NC(COCc2ccccc2)C(=O)Cc2ccc(Oc3ccccc3)cc2)c1N=O
InChIInChI=1S/C31H28N2O5/c1-22-9-8-14-27(30(22)33-36)31(35)32-28(21-37-20-24-10-4-2-5-11-24)29(34)19-23-15-17-26(18-16-23)38-25-12-6-3-7-13-25/h2-18,28H,19-21H2,1H3,(H,32,35)
InChIKeyNXGVPVDXBCIGCY-UHFFFAOYSA-N
XLogP6.31
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-methyl-6-[[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]carbamoyl]phenyl]-oxoazanium
CID 58523072
2-chloro-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]pyridine-3-carboxamide
CID 58523019
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
N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]hexanamide
CID 58523151
2-methoxy-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-2-phenylacetamide
CID 58523051
7-methoxy-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 58522947
N-[1-[4-(4-aminophenoxy)phenyl]-1-oxo-3-phenylmethoxypropan-2-yl]-3-methyl-2-nitrobenzamide
CID 174694219
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
4-(3,4-dimethoxyphenyl)-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]butanamide
CID 58523266
2-chloro-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]benzamide
CID 67010505

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-nitroso-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]benzamide?
The IUPAC name of 3-methyl-2-nitroso-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]benzamide (CID 58523073) is 3-methyl-2-nitroso-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]benzamide.
What is the SMILES notation for 3-methyl-2-nitroso-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]benzamide?
The canonical SMILES for 3-methyl-2-nitroso-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]benzamide is Cc1cccc(C(=O)NC(COCc2ccccc2)C(=O)Cc2ccc(Oc3ccccc3)cc2)c1N=O.
What is the InChIKey of 3-methyl-2-nitroso-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]benzamide?
The InChIKey is NXGVPVDXBCIGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5/c1-22-9-8-14-27(30(22)33-36)31(35)32-28(21-37-20-24-10-4-2-5-11-24)29(34)19-23-15-17-26(18-16-23)38-25-12-6-3-7-13-25/h2-18,28H,19-21H2,1H3,(H,32,35).
What are the key properties of 3-methyl-2-nitroso-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]benzamide?
3-methyl-2-nitroso-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]benzamide has a molecular weight of 508.57 g/mol, XLogP of 6.31, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nitroso-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]benzamide is sourced from PubChem (CID 58523073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).