methyl 2-[(2-methoxy-2-oxoethyl)-(3-nitro-5-octadecoxybenzoyl)amino]acetate

C31H50N2O8 — CID 19091793

IUPACmethyl 2-[(2-methoxy-2-oxoethyl)-(3-nitro-5-octadecoxybenzoyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C(=O)N(CC(=O)OC)CC(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C31H50N2O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-41-28-22-26(21-27(23-28)33(37)38)31(36)32(24-29(34)39-2)25-30(35)40-3/h21-23H,4-20,24-25H2,1-3H3
InChIKeyVFNLYJMCVHUXIU-UHFFFAOYSA-N
MW578.75 g/mol
LogP7.02
Rot. Bonds24

About methyl 2-[(2-methoxy-2-oxoethyl)-(3-nitro-5-octadecoxybenzoyl)amino]acetate

methyl 2-[(2-methoxy-2-oxoethyl)-(3-nitro-5-octadecoxybenzoyl)amino]acetate (PubChem CID 19091793) has the molecular formula C31H50N2O8 and a molecular weight of 578.75 g/mol. Its IUPAC name is methyl 2-[(2-methoxy-2-oxoethyl)-(3-nitro-5-octadecoxybenzoyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-methoxy-2-oxoethyl)-(3-nitro-5-octadecoxybenzoyl)amino]acetate
PubChem CID19091793
Molecular FormulaC31H50N2O8
Molecular Weight578.75 g/mol
Exact Mass578.36
IUPAC Namemethyl 2-[(2-methoxy-2-oxoethyl)-(3-nitro-5-octadecoxybenzoyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C(=O)N(CC(=O)OC)CC(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C31H50N2O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-41-28-22-26(21-27(23-28)33(37)38)31(36)32(24-29(34)39-2)25-30(35)40-3/h21-23H,4-20,24-25H2,1-3H3
InChIKeyVFNLYJMCVHUXIU-UHFFFAOYSA-N
XLogP7.02
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.75
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[3,5-di(tetradecoxy)benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 19091829
3-[3-(3-nitrophenoxy)propoxy]-5-octadecoxybenzoic acid
CID 19091760
N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide;methane
CID 158645536
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
1-nitro-3-octoxybenzene
CID 3442932
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
3-(2-methoxy-2-oxoethoxy)-5-octadecoxybenzoic acid
CID 19091781
3-nitro-N-(4-pentoxyphenyl)benzamide
CID 2281129
1-nitro-4-octadecoxybenzene
CID 4258205
methyl 3-(3-bromo-5-nitrophenoxy)propanoate
CID 103588445

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methoxy-2-oxoethyl)-(3-nitro-5-octadecoxybenzoyl)amino]acetate?
The IUPAC name of methyl 2-[(2-methoxy-2-oxoethyl)-(3-nitro-5-octadecoxybenzoyl)amino]acetate (CID 19091793) is methyl 2-[(2-methoxy-2-oxoethyl)-(3-nitro-5-octadecoxybenzoyl)amino]acetate.
What is the SMILES notation for methyl 2-[(2-methoxy-2-oxoethyl)-(3-nitro-5-octadecoxybenzoyl)amino]acetate?
The canonical SMILES for methyl 2-[(2-methoxy-2-oxoethyl)-(3-nitro-5-octadecoxybenzoyl)amino]acetate is CCCCCCCCCCCCCCCCCCOc1cc(C(=O)N(CC(=O)OC)CC(=O)OC)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[(2-methoxy-2-oxoethyl)-(3-nitro-5-octadecoxybenzoyl)amino]acetate?
The InChIKey is VFNLYJMCVHUXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N2O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-41-28-22-26(21-27(23-28)33(37)38)31(36)32(24-29(34)39-2)25-30(35)40-3/h21-23H,4-20,24-25H2,1-3H3.
What are the key properties of methyl 2-[(2-methoxy-2-oxoethyl)-(3-nitro-5-octadecoxybenzoyl)amino]acetate?
methyl 2-[(2-methoxy-2-oxoethyl)-(3-nitro-5-octadecoxybenzoyl)amino]acetate has a molecular weight of 578.75 g/mol, XLogP of 7.02, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methoxy-2-oxoethyl)-(3-nitro-5-octadecoxybenzoyl)amino]acetate is sourced from PubChem (CID 19091793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).