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

C18H16ClNO4 — CID 6027136

IUPAC3-(4-chlorophenyl)propyl (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCCCc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO4/c19-16-8-3-14(4-9-16)2-1-13-24-18(21)12-7-15-5-10-17(11-6-15)20(22)23/h3-12H,1-2,13H2/b12-7+
InChIKeyKWZHKLQUAHYQMG-KPKJPENVSA-N
MW345.78 g/mol
LogP4.44
Rot. Bonds7

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

3-(4-chlorophenyl)propyl (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 6027136) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)propyl (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name3-(4-chlorophenyl)propyl (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID6027136
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Name3-(4-chlorophenyl)propyl (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCCCc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO4/c19-16-8-3-14(4-9-16)2-1-13-24-18(21)12-7-15-5-10-17(11-6-15)20(22)23/h3-12H,1-2,13H2/b12-7+
InChIKeyKWZHKLQUAHYQMG-KPKJPENVSA-N
XLogP4.44
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)propyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of 3-(4-chlorophenyl)propyl (E)-3-(4-nitrophenyl)prop-2-enoate (CID 6027136) is 3-(4-chlorophenyl)propyl (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for 3-(4-chlorophenyl)propyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for 3-(4-chlorophenyl)propyl (E)-3-(4-nitrophenyl)prop-2-enoate is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCCCc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)propyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is KWZHKLQUAHYQMG-KPKJPENVSA-N. The full InChI is InChI=1S/C18H16ClNO4/c19-16-8-3-14(4-9-16)2-1-13-24-18(21)12-7-15-5-10-17(11-6-15)20(22)23/h3-12H,1-2,13H2/b12-7+.
What are the key properties of 3-(4-chlorophenyl)propyl (E)-3-(4-nitrophenyl)prop-2-enoate?
3-(4-chlorophenyl)propyl (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 345.78 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)propyl (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 6027136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).