(4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate

C16H12ClNO4 — CID 2240580

IUPAC(4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)OCc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNO4/c17-14-7-4-13(5-8-14)11-22-16(19)9-6-12-2-1-3-15(10-12)18(20)21/h1-10H,11H2/b9-6+
InChIKeyZJYBCRLLXIVOPE-RMKNXTFCSA-N
MW317.73 g/mol
LogP4.00
Rot. Bonds5

About (4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate

(4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 2240580) has the molecular formula C16H12ClNO4 and a molecular weight of 317.73 g/mol. Its IUPAC name is (4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID2240580
Molecular FormulaC16H12ClNO4
Molecular Weight317.73 g/mol
Exact Mass317.05
IUPAC Name(4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)OCc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNO4/c17-14-7-4-13(5-8-14)11-22-16(19)9-6-12-2-1-3-15(10-12)18(20)21/h1-10H,11H2/b9-6+
InChIKeyZJYBCRLLXIVOPE-RMKNXTFCSA-N
XLogP4.00
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 15299253
(3-nitrophenyl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 35564482
(3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7926091
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567979
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
1-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene
CID 68561598
1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene
CID 68561603
(4-chlorophenyl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 14204374
(2-phenyl-1,3-thiazol-5-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 6212005
3-(3-nitrophenyl)prop-2-enamide
CID 692292
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812321

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of (4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate (CID 2240580) is (4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for (4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate is O=C(/C=C/c1cccc([N+](=O)[O-])c1)OCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is ZJYBCRLLXIVOPE-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H12ClNO4/c17-14-7-4-13(5-8-14)11-22-16(19)9-6-12-2-1-3-15(10-12)18(20)21/h1-10H,11H2/b9-6+.
What are the key properties of (4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate?
(4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 317.73 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2240580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).