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

C15H10ClNO4 — CID 7926091

IUPAC(3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Cl)cc1)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H10ClNO4/c16-12-7-4-11(5-8-12)6-9-15(18)21-14-3-1-2-13(10-14)17(19)20/h1-10H/b9-6+
InChIKeyMLKDOAYPBSEJKU-RMKNXTFCSA-N
MW303.70 g/mol
LogP3.87
Rot. Bonds4

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

(3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 7926091) has the molecular formula C15H10ClNO4 and a molecular weight of 303.70 g/mol. Its IUPAC name is (3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID7926091
Molecular FormulaC15H10ClNO4
Molecular Weight303.70 g/mol
Exact Mass303.03
IUPAC Name(3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Cl)cc1)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H10ClNO4/c16-12-7-4-11(5-8-12)6-9-15(18)21-14-3-1-2-13(10-14)17(19)20/h1-10H/b9-6+
InChIKeyMLKDOAYPBSEJKU-RMKNXTFCSA-N
XLogP3.87
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.70
LogP ≤ 53.87
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-formylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 39199925
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3545269
(4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2240580
(3-nitrophenyl) 2-(4-chlorophenyl)acetate
CID 4810665
2-(3-chlorophenoxy)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 9106962
(3,4-dimethylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2397320
(2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate
CID 723868
[2-(4-chlorophenyl)-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 4190669
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
(4-hydroxyphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 118274615
(E)-3-(4-chlorophenyl)-1-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one
CID 6081182

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of (3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate (CID 7926091) is (3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for (3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for (3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate is O=C(/C=C/c1ccc(Cl)cc1)Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is MLKDOAYPBSEJKU-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H10ClNO4/c16-12-7-4-11(5-8-12)6-9-15(18)21-14-3-1-2-13(10-14)17(19)20/h1-10H/b9-6+.
What are the key properties of (3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate?
(3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 303.70 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 7926091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).