4-[[2-[2-[[acetyl(dodecyl)amino]methyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]benzoic acid

C35H49N3O8 — CID 20822680

IUPAC4-[[2-[2-[[acetyl(dodecyl)amino]methyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]benzoic acid
SMILESCCCCCCCCCCCCN(Cc1cc([N+](=O)[O-])ccc1OC(C(=O)Nc1ccc(C(=O)O)cc1)C(=O)C(C)(C)C)C(C)=O
InChIInChI=1S/C35H49N3O8/c1-6-7-8-9-10-11-12-13-14-15-22-37(25(2)39)24-27-23-29(38(44)45)20-21-30(27)46-31(32(40)35(3,4)5)33(41)36-28-18-16-26(17-19-28)34(42)43/h16-21,23,31H,6-15,22,24H2,1-5H3,(H,36,41)(H,42,43)
InChIKeyOYOGWXQWMAYACE-UHFFFAOYSA-N
MW639.79 g/mol
LogP7.56
Rot. Bonds20

About 4-[[2-[2-[[acetyl(dodecyl)amino]methyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]benzoic acid

4-[[2-[2-[[acetyl(dodecyl)amino]methyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]benzoic acid (PubChem CID 20822680) has the molecular formula C35H49N3O8 and a molecular weight of 639.79 g/mol. Its IUPAC name is 4-[[2-[2-[[acetyl(dodecyl)amino]methyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-[[acetyl(dodecyl)amino]methyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]benzoic acid
PubChem CID20822680
Molecular FormulaC35H49N3O8
Molecular Weight639.79 g/mol
Exact Mass639.35
IUPAC Name4-[[2-[2-[[acetyl(dodecyl)amino]methyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]benzoic acid
SMILESCCCCCCCCCCCCN(Cc1cc([N+](=O)[O-])ccc1OC(C(=O)Nc1ccc(C(=O)O)cc1)C(=O)C(C)(C)C)C(C)=O
InChIInChI=1S/C35H49N3O8/c1-6-7-8-9-10-11-12-13-14-15-22-37(25(2)39)24-27-23-29(38(44)45)20-21-30(27)46-31(32(40)35(3,4)5)33(41)36-28-18-16-26(17-19-28)34(42)43/h16-21,23,31H,6-15,22,24H2,1-5H3,(H,36,41)(H,42,43)
InChIKeyOYOGWXQWMAYACE-UHFFFAOYSA-N
XLogP7.56
TPSA156.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.79
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[2-[2-[[acetyl(dodecyl)amino]methyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]benzoic acid with MolForge

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Related Compounds

S-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl] N-[[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxy-5-nitrophenyl]methyl]-N-ethylcarbamothioate
CID 15702368
4-(dipentylcarbamoyl)-5-(4-nitroanilino)-5-oxopentanoic acid
CID 10503019
3-[methyl-[(5-nitro-2-propan-2-yloxyphenyl)methyl]amino]propanoic acid;hydrochloride
CID 119911556
N,N-dimethyldodecan-1-amine;3,5-dinitrobenzoic acid
CID 161304208
N-decyl-N-(2-hydroxy-4-nitrophenyl)acetamide
CID 165349673
N-ethyl-N-heptyl-4-nitrobenzamide
CID 91721036
phenyl 4-[[4-[(4-nitrobenzoyl)-octylamino]benzoyl]amino]benzoate
CID 134997009
N-(4-hexoxyphenyl)-2-(4-nitrophenoxy)propanamide
CID 4951338
5-(1-anilino-4,4-dimethyl-1,3-dioxopentan-2-yl)oxy-2-octadecoxycarbonylbenzene-1,3-dicarboxylic acid
CID 21406043
4-(4-hexadecyl-3-nitrophenyl)benzoic acid
CID 100937195
N-[(2-butoxy-5-nitrophenyl)methyl]-2-methylpropan-2-amine
CID 63055751
N-(4-nitrophenyl)hexadecanamide
CID 14087849

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[[acetyl(dodecyl)amino]methyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[2-[[acetyl(dodecyl)amino]methyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]benzoic acid (CID 20822680) is 4-[[2-[2-[[acetyl(dodecyl)amino]methyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[2-[[acetyl(dodecyl)amino]methyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[2-[[acetyl(dodecyl)amino]methyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]benzoic acid is CCCCCCCCCCCCN(Cc1cc([N+](=O)[O-])ccc1OC(C(=O)Nc1ccc(C(=O)O)cc1)C(=O)C(C)(C)C)C(C)=O.
What is the InChIKey of 4-[[2-[2-[[acetyl(dodecyl)amino]methyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]benzoic acid?
The InChIKey is OYOGWXQWMAYACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N3O8/c1-6-7-8-9-10-11-12-13-14-15-22-37(25(2)39)24-27-23-29(38(44)45)20-21-30(27)46-31(32(40)35(3,4)5)33(41)36-28-18-16-26(17-19-28)34(42)43/h16-21,23,31H,6-15,22,24H2,1-5H3,(H,36,41)(H,42,43).
What are the key properties of 4-[[2-[2-[[acetyl(dodecyl)amino]methyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]benzoic acid?
4-[[2-[2-[[acetyl(dodecyl)amino]methyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]benzoic acid has a molecular weight of 639.79 g/mol, XLogP of 7.56, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-[[acetyl(dodecyl)amino]methyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]benzoic acid is sourced from PubChem (CID 20822680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).