chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]-3-(3-fluoropropoxy)benzamide;methane;methyl (2S)-2-[[3-(3-fluoropropoxy)benzoyl]amino]heptanoate

C38H57Cl2F2IN2O7 — CID 159497647

IUPACchloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]-3-(3-fluoropropoxy)benzamide;methane;methyl (2S)-2-[[3-(3-fluoropropoxy)benzoyl]amino]heptanoate
SMILESC.CCCCC[C@H](NC(=O)c1cccc(OCCCF)c1)C(=O)CCl.CCCCC[C@H](NC(=O)c1cccc(OCCCF)c1)C(=O)OC.ClCI
InChIInChI=1S/C18H25ClFNO3.C18H26FNO4.CH2ClI.CH4/c1-2-3-4-9-16(17(22)13-19)21-18(23)14-7-5-8-15(12-14)24-11-6-10-20;1-3-4-5-10-16(18(22)23-2)20-17(21)14-8-6-9-15(13-14)24-12-7-11-19;2-1-3;/h5,7-8,12,16H,2-4,6,9-11,13H2,1H3,(H,21,23);6,8-9,13,16H,3-5,7,10-12H2,1-2H3,(H,20,21);1H2;1H4/t2*16-;;/m00../s1
InChIKeyLYZIILQUMSGKRO-DDZMJONUSA-N
MW889.69 g/mol
LogP9.44
Rot. Bonds23

About chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]-3-(3-fluoropropoxy)benzamide;methane;methyl (2S)-2-[[3-(3-fluoropropoxy)benzoyl]amino]heptanoate

chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]-3-(3-fluoropropoxy)benzamide;methane;methyl (2S)-2-[[3-(3-fluoropropoxy)benzoyl]amino]heptanoate (PubChem CID 159497647) has the molecular formula C38H57Cl2F2IN2O7 and a molecular weight of 889.69 g/mol. Its IUPAC name is chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]-3-(3-fluoropropoxy)benzamide;methane;methyl (2S)-2-[[3-(3-fluoropropoxy)benzoyl]amino]heptanoate.

Molecular Properties

Compound Namechloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]-3-(3-fluoropropoxy)benzamide;methane;methyl (2S)-2-[[3-(3-fluoropropoxy)benzoyl]amino]heptanoate
PubChem CID159497647
Molecular FormulaC38H57Cl2F2IN2O7
Molecular Weight889.69 g/mol
Exact Mass888.26
IUPAC Namechloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]-3-(3-fluoropropoxy)benzamide;methane;methyl (2S)-2-[[3-(3-fluoropropoxy)benzoyl]amino]heptanoate
SMILESC.CCCCC[C@H](NC(=O)c1cccc(OCCCF)c1)C(=O)CCl.CCCCC[C@H](NC(=O)c1cccc(OCCCF)c1)C(=O)OC.ClCI
InChIInChI=1S/C18H25ClFNO3.C18H26FNO4.CH2ClI.CH4/c1-2-3-4-9-16(17(22)13-19)21-18(23)14-7-5-8-15(12-14)24-11-6-10-20;1-3-4-5-10-16(18(22)23-2)20-17(21)14-8-6-9-15(13-14)24-12-7-11-19;2-1-3;/h5,7-8,12,16H,2-4,6,9-11,13H2,1H3,(H,21,23);6,8-9,13,16H,3-5,7,10-12H2,1-2H3,(H,20,21);1H2;1H4/t2*16-;;/m00../s1
InChIKeyLYZIILQUMSGKRO-DDZMJONUSA-N
XLogP9.44
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.69
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]pyridine-3-carboxamide;methane;methyl (2S)-2-(pyridine-3-carbonylamino)heptanoate
CID 160752070
tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-chloro-6-oxoheptyl]carbamate;chloro(iodo)methane;methyl (2S)-2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 159225206
N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-3-(3-fluoropropoxy)benzamide;N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-fluoropyridine-4-carboxamide
CID 142307586
methyl (2S)-2-[[3-(methanesulfonamido)benzoyl]amino]heptanoate
CID 96530024
3-pentoxybenzohydrazide
CID 54793157
3-hexoxybenzohydrazide
CID 54793158
3-heptoxybenzohydrazide
CID 54793165
methyl (2S)-2-[(4-hexoxybenzoyl)amino]pentanoate
CID 67361411
N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methoxybenzamide
CID 61121299
2-[(3-propoxybenzoyl)amino]butanoic acid
CID 62920008
N-[(2S)-1-aminopropan-2-yl]-3-(3-methoxypropoxy)benzamide
CID 120508145
N-(2-aminoethyl)-3-(2-methoxyethoxy)benzamide
CID 119381991

Frequently Asked Questions

What is the IUPAC name of chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]-3-(3-fluoropropoxy)benzamide;methane;methyl (2S)-2-[[3-(3-fluoropropoxy)benzoyl]amino]heptanoate?
The IUPAC name of chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]-3-(3-fluoropropoxy)benzamide;methane;methyl (2S)-2-[[3-(3-fluoropropoxy)benzoyl]amino]heptanoate (CID 159497647) is chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]-3-(3-fluoropropoxy)benzamide;methane;methyl (2S)-2-[[3-(3-fluoropropoxy)benzoyl]amino]heptanoate.
What is the SMILES notation for chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]-3-(3-fluoropropoxy)benzamide;methane;methyl (2S)-2-[[3-(3-fluoropropoxy)benzoyl]amino]heptanoate?
The canonical SMILES for chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]-3-(3-fluoropropoxy)benzamide;methane;methyl (2S)-2-[[3-(3-fluoropropoxy)benzoyl]amino]heptanoate is C.CCCCC[C@H](NC(=O)c1cccc(OCCCF)c1)C(=O)CCl.CCCCC[C@H](NC(=O)c1cccc(OCCCF)c1)C(=O)OC.ClCI.
What is the InChIKey of chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]-3-(3-fluoropropoxy)benzamide;methane;methyl (2S)-2-[[3-(3-fluoropropoxy)benzoyl]amino]heptanoate?
The InChIKey is LYZIILQUMSGKRO-DDZMJONUSA-N. The full InChI is InChI=1S/C18H25ClFNO3.C18H26FNO4.CH2ClI.CH4/c1-2-3-4-9-16(17(22)13-19)21-18(23)14-7-5-8-15(12-14)24-11-6-10-20;1-3-4-5-10-16(18(22)23-2)20-17(21)14-8-6-9-15(13-14)24-12-7-11-19;2-1-3;/h5,7-8,12,16H,2-4,6,9-11,13H2,1H3,(H,21,23);6,8-9,13,16H,3-5,7,10-12H2,1-2H3,(H,20,21);1H2;1H4/t2*16-;;/m00../s1.
What are the key properties of chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]-3-(3-fluoropropoxy)benzamide;methane;methyl (2S)-2-[[3-(3-fluoropropoxy)benzoyl]amino]heptanoate?
chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]-3-(3-fluoropropoxy)benzamide;methane;methyl (2S)-2-[[3-(3-fluoropropoxy)benzoyl]amino]heptanoate has a molecular weight of 889.69 g/mol, XLogP of 9.44, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]-3-(3-fluoropropoxy)benzamide;methane;methyl (2S)-2-[[3-(3-fluoropropoxy)benzoyl]amino]heptanoate is sourced from PubChem (CID 159497647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).