methyl 2-[[3,5-di(tetradecoxy)benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate

C41H71NO7 — CID 19091829

IUPACmethyl 2-[[3,5-di(tetradecoxy)benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCCCCCCCCCCCCCCOc1cc(OCCCCCCCCCCCCCC)cc(C(=O)N(CC(=O)OC)CC(=O)OC)c1
InChIInChI=1S/C41H71NO7/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-48-37-31-36(41(45)42(34-39(43)46-3)35-40(44)47-4)32-38(33-37)49-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h31-33H,5-30,34-35H2,1-4H3
InChIKeyWDTIDMBTAVMQOE-UHFFFAOYSA-N
MW690.02 g/mol
LogP10.63
Rot. Bonds33

About methyl 2-[[3,5-di(tetradecoxy)benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate

methyl 2-[[3,5-di(tetradecoxy)benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate (PubChem CID 19091829) has the molecular formula C41H71NO7 and a molecular weight of 690.02 g/mol. Its IUPAC name is methyl 2-[[3,5-di(tetradecoxy)benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3,5-di(tetradecoxy)benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate
PubChem CID19091829
Molecular FormulaC41H71NO7
Molecular Weight690.02 g/mol
Exact Mass689.52
IUPAC Namemethyl 2-[[3,5-di(tetradecoxy)benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCCCCCCCCCCCCCCOc1cc(OCCCCCCCCCCCCCC)cc(C(=O)N(CC(=O)OC)CC(=O)OC)c1
InChIInChI=1S/C41H71NO7/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-48-37-31-36(41(45)42(34-39(43)46-3)35-40(44)47-4)32-38(33-37)49-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h31-33H,5-30,34-35H2,1-4H3
InChIKeyWDTIDMBTAVMQOE-UHFFFAOYSA-N
XLogP10.63
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.02
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2-methoxy-2-oxoethyl)-(3-nitro-5-octadecoxybenzoyl)amino]acetate
CID 19091793
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
3-(2-methoxy-2-oxoethoxy)-5-octadecoxybenzoic acid
CID 19091781
1-[3,5-di(pentadecoxy)phenyl]ethanone
CID 70379796
3,5-di(pentadecoxy)benzamide
CID 69275649
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
methyl 3-(2-hydroxyacetyl)-5-octadecoxybenzoate
CID 140623567
methyl 3-(3-octadecoxyphenyl)-3-oxopropanoate
CID 23036064
N,N-dibutyl-3,5-dimethoxybenzamide
CID 4198508
methyl 2-[(3-methoxybenzoyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952792
methyl 3-octoxybenzoate
CID 72706029

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,5-di(tetradecoxy)benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate?
The IUPAC name of methyl 2-[[3,5-di(tetradecoxy)benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate (CID 19091829) is methyl 2-[[3,5-di(tetradecoxy)benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for methyl 2-[[3,5-di(tetradecoxy)benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for methyl 2-[[3,5-di(tetradecoxy)benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate is CCCCCCCCCCCCCCOc1cc(OCCCCCCCCCCCCCC)cc(C(=O)N(CC(=O)OC)CC(=O)OC)c1.
What is the InChIKey of methyl 2-[[3,5-di(tetradecoxy)benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate?
The InChIKey is WDTIDMBTAVMQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H71NO7/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-48-37-31-36(41(45)42(34-39(43)46-3)35-40(44)47-4)32-38(33-37)49-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h31-33H,5-30,34-35H2,1-4H3.
What are the key properties of methyl 2-[[3,5-di(tetradecoxy)benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate?
methyl 2-[[3,5-di(tetradecoxy)benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate has a molecular weight of 690.02 g/mol, XLogP of 10.63, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3,5-di(tetradecoxy)benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 19091829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).