[2-methyl-6-[[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]carbamoyl]phenyl]-oxoazanium

C31H29N2O5+ — CID 58523072

IUPAC[2-methyl-6-[[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]carbamoyl]phenyl]-oxoazanium
SMILESCc1cccc(C(=O)NC(COCc2ccccc2)C(=O)Cc2ccc(Oc3ccccc3)cc2)c1[NH+]=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)/p+1
InChIKeyNXGVPVDXBCIGCY-UHFFFAOYSA-O
MW509.58 g/mol
LogP4.39
Rot. Bonds12

About [2-methyl-6-[[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]carbamoyl]phenyl]-oxoazanium

[2-methyl-6-[[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]carbamoyl]phenyl]-oxoazanium (PubChem CID 58523072) has the molecular formula C31H29N2O5+ and a molecular weight of 509.58 g/mol. Its IUPAC name is [2-methyl-6-[[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]carbamoyl]phenyl]-oxoazanium.

Molecular Properties

Compound Name[2-methyl-6-[[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]carbamoyl]phenyl]-oxoazanium
PubChem CID58523072
Molecular FormulaC31H29N2O5+
Molecular Weight509.58 g/mol
Exact Mass509.21
IUPAC Name[2-methyl-6-[[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]carbamoyl]phenyl]-oxoazanium
SMILESCc1cccc(C(=O)NC(COCc2ccccc2)C(=O)Cc2ccc(Oc3ccccc3)cc2)c1[NH+]=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)/p+1
InChIKeyNXGVPVDXBCIGCY-UHFFFAOYSA-O
XLogP4.39
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-methyl-6-[[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]carbamoyl]phenyl]-oxoazanium with MolForge

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Related Compounds

3-methyl-2-nitroso-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]benzamide
CID 58523073
N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide
CID 58523230
2-chloro-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]pyridine-3-carboxamide
CID 58523019
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 [2-methyl-6-[[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]carbamoyl]phenyl]-oxoazanium?
The IUPAC name of [2-methyl-6-[[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]carbamoyl]phenyl]-oxoazanium (CID 58523072) is [2-methyl-6-[[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]carbamoyl]phenyl]-oxoazanium.
What is the SMILES notation for [2-methyl-6-[[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]carbamoyl]phenyl]-oxoazanium?
The canonical SMILES for [2-methyl-6-[[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]carbamoyl]phenyl]-oxoazanium is Cc1cccc(C(=O)NC(COCc2ccccc2)C(=O)Cc2ccc(Oc3ccccc3)cc2)c1[NH+]=O.
What is the InChIKey of [2-methyl-6-[[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]carbamoyl]phenyl]-oxoazanium?
The InChIKey is NXGVPVDXBCIGCY-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of [2-methyl-6-[[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]carbamoyl]phenyl]-oxoazanium?
[2-methyl-6-[[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]carbamoyl]phenyl]-oxoazanium has a molecular weight of 509.58 g/mol, XLogP of 4.39, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-[[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]carbamoyl]phenyl]-oxoazanium is sourced from PubChem (CID 58523072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).