benzyl N-(4-chloro-3-oxo-1-phenylbutyl)carbamate;1,3-dichloropropan-2-one

C21H22Cl3NO4 — CID 157156097

IUPACbenzyl N-(4-chloro-3-oxo-1-phenylbutyl)carbamate;1,3-dichloropropan-2-one
SMILESO=C(CCl)CC(NC(=O)OCc1ccccc1)c1ccccc1.O=C(CCl)CCl
InChIInChI=1S/C18H18ClNO3.C3H4Cl2O/c19-12-16(21)11-17(15-9-5-2-6-10-15)20-18(22)23-13-14-7-3-1-4-8-14;4-1-3(6)2-5/h1-10,17H,11-13H2,(H,20,22);1-2H2
InChIKeyALVAKHSGFRTZLZ-UHFFFAOYSA-N
MW458.77 g/mol
LogP4.89
Rot. Bonds9

About benzyl N-(4-chloro-3-oxo-1-phenylbutyl)carbamate;1,3-dichloropropan-2-one

benzyl N-(4-chloro-3-oxo-1-phenylbutyl)carbamate;1,3-dichloropropan-2-one (PubChem CID 157156097) has the molecular formula C21H22Cl3NO4 and a molecular weight of 458.77 g/mol. Its IUPAC name is benzyl N-(4-chloro-3-oxo-1-phenylbutyl)carbamate;1,3-dichloropropan-2-one.

Molecular Properties

Compound Namebenzyl N-(4-chloro-3-oxo-1-phenylbutyl)carbamate;1,3-dichloropropan-2-one
PubChem CID157156097
Molecular FormulaC21H22Cl3NO4
Molecular Weight458.77 g/mol
Exact Mass457.06
IUPAC Namebenzyl N-(4-chloro-3-oxo-1-phenylbutyl)carbamate;1,3-dichloropropan-2-one
SMILESO=C(CCl)CC(NC(=O)OCc1ccccc1)c1ccccc1.O=C(CCl)CCl
InChIInChI=1S/C18H18ClNO3.C3H4Cl2O/c19-12-16(21)11-17(15-9-5-2-6-10-15)20-18(22)23-13-14-7-3-1-4-8-14;4-1-3(6)2-5/h1-10,17H,11-13H2,(H,20,22);1-2H2
InChIKeyALVAKHSGFRTZLZ-UHFFFAOYSA-N
XLogP4.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.77
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid
CID 20833192
benzyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 11011061
benzyl N-[(1S)-2-amino-1-phenylethyl]carbamate
CID 44607655
benzyl N-(6-chloro-5-oxohexan-3-yl)carbamate
CID 104701895
1,3-dichloropropan-2-one;(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 170987626
benzyl N-(1-phenylbutyl)carbamate
CID 101400436
5-chloro-4-oxo-2-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]pentanoic acid
CID 16760474
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 68816230
(3R)-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 7062378
(3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 93481059

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-chloro-3-oxo-1-phenylbutyl)carbamate;1,3-dichloropropan-2-one?
The IUPAC name of benzyl N-(4-chloro-3-oxo-1-phenylbutyl)carbamate;1,3-dichloropropan-2-one (CID 157156097) is benzyl N-(4-chloro-3-oxo-1-phenylbutyl)carbamate;1,3-dichloropropan-2-one.
What is the SMILES notation for benzyl N-(4-chloro-3-oxo-1-phenylbutyl)carbamate;1,3-dichloropropan-2-one?
The canonical SMILES for benzyl N-(4-chloro-3-oxo-1-phenylbutyl)carbamate;1,3-dichloropropan-2-one is O=C(CCl)CC(NC(=O)OCc1ccccc1)c1ccccc1.O=C(CCl)CCl.
What is the InChIKey of benzyl N-(4-chloro-3-oxo-1-phenylbutyl)carbamate;1,3-dichloropropan-2-one?
The InChIKey is ALVAKHSGFRTZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3.C3H4Cl2O/c19-12-16(21)11-17(15-9-5-2-6-10-15)20-18(22)23-13-14-7-3-1-4-8-14;4-1-3(6)2-5/h1-10,17H,11-13H2,(H,20,22);1-2H2.
What are the key properties of benzyl N-(4-chloro-3-oxo-1-phenylbutyl)carbamate;1,3-dichloropropan-2-one?
benzyl N-(4-chloro-3-oxo-1-phenylbutyl)carbamate;1,3-dichloropropan-2-one has a molecular weight of 458.77 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-chloro-3-oxo-1-phenylbutyl)carbamate;1,3-dichloropropan-2-one is sourced from PubChem (CID 157156097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).