2-(4-chloro-2-nitrophenyl)-3-phenylpropanoate

C15H11ClNO4- — CID 22215643

IUPAC2-(4-chloro-2-nitrophenyl)-3-phenylpropanoate
SMILESO=C([O-])C(Cc1ccccc1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClNO4/c16-11-6-7-12(14(9-11)17(20)21)13(15(18)19)8-10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H,18,19)/p-1
InChIKeyDMDYXICKZSMNSE-UHFFFAOYSA-M
MW304.71 g/mol
LogP2.32
Rot. Bonds5

About 2-(4-chloro-2-nitrophenyl)-3-phenylpropanoate

2-(4-chloro-2-nitrophenyl)-3-phenylpropanoate (PubChem CID 22215643) has the molecular formula C15H11ClNO4- and a molecular weight of 304.71 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenyl)-3-phenylpropanoate.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenyl)-3-phenylpropanoate
PubChem CID22215643
Molecular FormulaC15H11ClNO4-
Molecular Weight304.71 g/mol
Exact Mass304.04
IUPAC Name2-(4-chloro-2-nitrophenyl)-3-phenylpropanoate
SMILESO=C([O-])C(Cc1ccccc1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClNO4/c16-11-6-7-12(14(9-11)17(20)21)13(15(18)19)8-10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H,18,19)/p-1
InChIKeyDMDYXICKZSMNSE-UHFFFAOYSA-M
XLogP2.32
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.71
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluoro-2-nitrophenyl)-3-phenylpropanoic acid
CID 104571516
2-(2,6-dichloro-4-nitrophenyl)-3-phenylpropanoate
CID 22215636
2-(5-chloro-3-nitro-2-pyridinyl)-3-phenylpropanoic acid
CID 104571553
1-(4-chloro-2-nitroanilino)-3-phenylpropan-2-ol
CID 133300983
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171268568
3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
CID 170828464
4-[(5-chloro-2-nitrophenyl)methylamino]-5-phenylpentanoic acid
CID 122045687
4-chloro-2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-6-nitrophenol
CID 111104738
2-(2-fluoro-4-nitrophenyl)-3-phenylpropanoic acid
CID 104571575
2-(3-nitro-4-pyridinyl)-3-phenylpropanoic acid
CID 104571521
4-chloro-1-(3-chlorobutan-2-yl)-2-nitrobenzene
CID 63203253
3-chloro-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
CID 171862476

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitrophenyl)-3-phenylpropanoate?
The IUPAC name of 2-(4-chloro-2-nitrophenyl)-3-phenylpropanoate (CID 22215643) is 2-(4-chloro-2-nitrophenyl)-3-phenylpropanoate.
What is the SMILES notation for 2-(4-chloro-2-nitrophenyl)-3-phenylpropanoate?
The canonical SMILES for 2-(4-chloro-2-nitrophenyl)-3-phenylpropanoate is O=C([O-])C(Cc1ccccc1)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-chloro-2-nitrophenyl)-3-phenylpropanoate?
The InChIKey is DMDYXICKZSMNSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12ClNO4/c16-11-6-7-12(14(9-11)17(20)21)13(15(18)19)8-10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H,18,19)/p-1.
What are the key properties of 2-(4-chloro-2-nitrophenyl)-3-phenylpropanoate?
2-(4-chloro-2-nitrophenyl)-3-phenylpropanoate has a molecular weight of 304.71 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrophenyl)-3-phenylpropanoate is sourced from PubChem (CID 22215643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).