dichloromethane;(4-nitrophenyl) 2,3-bis(propanoylamino)hexanoate

C19H27Cl2N3O6 — CID 91173474

IUPACdichloromethane;(4-nitrophenyl) 2,3-bis(propanoylamino)hexanoate
SMILESCCCC(NC(=O)CC)C(NC(=O)CC)C(=O)Oc1ccc([N+](=O)[O-])cc1.ClCCl
InChIInChI=1S/C18H25N3O6.CH2Cl2/c1-4-7-14(19-15(22)5-2)17(20-16(23)6-3)18(24)27-13-10-8-12(9-11-13)21(25)26;2-1-3/h8-11,14,17H,4-7H2,1-3H3,(H,19,22)(H,20,23);1H2
InChIKeyQOXLOFNWLDFGMW-UHFFFAOYSA-N
MW464.35 g/mol
LogP3.51
Rot. Bonds10

About dichloromethane;(4-nitrophenyl) 2,3-bis(propanoylamino)hexanoate

dichloromethane;(4-nitrophenyl) 2,3-bis(propanoylamino)hexanoate (PubChem CID 91173474) has the molecular formula C19H27Cl2N3O6 and a molecular weight of 464.35 g/mol. Its IUPAC name is dichloromethane;(4-nitrophenyl) 2,3-bis(propanoylamino)hexanoate.

Molecular Properties

Compound Namedichloromethane;(4-nitrophenyl) 2,3-bis(propanoylamino)hexanoate
PubChem CID91173474
Molecular FormulaC19H27Cl2N3O6
Molecular Weight464.35 g/mol
Exact Mass463.13
IUPAC Namedichloromethane;(4-nitrophenyl) 2,3-bis(propanoylamino)hexanoate
SMILESCCCC(NC(=O)CC)C(NC(=O)CC)C(=O)Oc1ccc([N+](=O)[O-])cc1.ClCCl
InChIInChI=1S/C18H25N3O6.CH2Cl2/c1-4-7-14(19-15(22)5-2)17(20-16(23)6-3)18(24)27-13-10-8-12(9-11-13)21(25)26;2-1-3/h8-11,14,17H,4-7H2,1-3H3,(H,19,22)(H,20,23);1H2
InChIKeyQOXLOFNWLDFGMW-UHFFFAOYSA-N
XLogP3.51
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl) 2,6-bis[2,3-bis(propanoylamino)hexanoylamino]hexanoate
CID 58760913
(4-nitrophenyl) N-(1-sulfanylbutyl)carbamate
CID 57179008
(4-nitrophenyl) 2-propyloctanoate
CID 151106755
(4-nitrophenyl) 2-ethylhexanoate
CID 86186278
(4-nitrophenyl) 2-(4-nitrophenyl)hexanoate
CID 151237012
2-(4-nitrophenoxy)-N-pentan-2-ylacetamide
CID 4810369
(4-nitrophenyl) (2S)-4-methylsulfanyl-2-[[3-[[(2S)-4-methylsulfanyl-1-(4-nitrophenoxy)-1-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]butanoate
CID 21122114
[4-(4-nitrophenoxy)phenyl] 2-[4-(4-chlorophenoxy)phenoxy]pentanoate
CID 14498574
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(4-nitrophenoxy)acetate
CID 7769987
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607

Frequently Asked Questions

What is the IUPAC name of dichloromethane;(4-nitrophenyl) 2,3-bis(propanoylamino)hexanoate?
The IUPAC name of dichloromethane;(4-nitrophenyl) 2,3-bis(propanoylamino)hexanoate (CID 91173474) is dichloromethane;(4-nitrophenyl) 2,3-bis(propanoylamino)hexanoate.
What is the SMILES notation for dichloromethane;(4-nitrophenyl) 2,3-bis(propanoylamino)hexanoate?
The canonical SMILES for dichloromethane;(4-nitrophenyl) 2,3-bis(propanoylamino)hexanoate is CCCC(NC(=O)CC)C(NC(=O)CC)C(=O)Oc1ccc([N+](=O)[O-])cc1.ClCCl.
What is the InChIKey of dichloromethane;(4-nitrophenyl) 2,3-bis(propanoylamino)hexanoate?
The InChIKey is QOXLOFNWLDFGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6.CH2Cl2/c1-4-7-14(19-15(22)5-2)17(20-16(23)6-3)18(24)27-13-10-8-12(9-11-13)21(25)26;2-1-3/h8-11,14,17H,4-7H2,1-3H3,(H,19,22)(H,20,23);1H2.
What are the key properties of dichloromethane;(4-nitrophenyl) 2,3-bis(propanoylamino)hexanoate?
dichloromethane;(4-nitrophenyl) 2,3-bis(propanoylamino)hexanoate has a molecular weight of 464.35 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;(4-nitrophenyl) 2,3-bis(propanoylamino)hexanoate is sourced from PubChem (CID 91173474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).