propanoyl 3-[4-(4-chlorophenyl)-3-nitrophenyl]prop-2-enoate

C18H14ClNO5 — CID 174446445

IUPACpropanoyl 3-[4-(4-chlorophenyl)-3-nitrophenyl]prop-2-enoate
SMILESCCC(=O)OC(=O)C=Cc1ccc(-c2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14ClNO5/c1-2-17(21)25-18(22)10-4-12-3-9-15(16(11-12)20(23)24)13-5-7-14(19)8-6-13/h3-11H,2H2,1H3
InChIKeyXTAFKQRMIURATK-UHFFFAOYSA-N
MW359.77 g/mol
LogP4.41
Rot. Bonds5

About propanoyl 3-[4-(4-chlorophenyl)-3-nitrophenyl]prop-2-enoate

propanoyl 3-[4-(4-chlorophenyl)-3-nitrophenyl]prop-2-enoate (PubChem CID 174446445) has the molecular formula C18H14ClNO5 and a molecular weight of 359.77 g/mol. Its IUPAC name is propanoyl 3-[4-(4-chlorophenyl)-3-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Namepropanoyl 3-[4-(4-chlorophenyl)-3-nitrophenyl]prop-2-enoate
PubChem CID174446445
Molecular FormulaC18H14ClNO5
Molecular Weight359.77 g/mol
Exact Mass359.06
IUPAC Namepropanoyl 3-[4-(4-chlorophenyl)-3-nitrophenyl]prop-2-enoate
SMILESCCC(=O)OC(=O)C=Cc1ccc(-c2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14ClNO5/c1-2-17(21)25-18(22)10-4-12-3-9-15(16(11-12)20(23)24)13-5-7-14(19)8-6-13/h3-11H,2H2,1H3
InChIKeyXTAFKQRMIURATK-UHFFFAOYSA-N
XLogP4.41
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 propanoyl 3-[4-(4-chlorophenyl)-3-nitrophenyl]prop-2-enoate?
The IUPAC name of propanoyl 3-[4-(4-chlorophenyl)-3-nitrophenyl]prop-2-enoate (CID 174446445) is propanoyl 3-[4-(4-chlorophenyl)-3-nitrophenyl]prop-2-enoate.
What is the SMILES notation for propanoyl 3-[4-(4-chlorophenyl)-3-nitrophenyl]prop-2-enoate?
The canonical SMILES for propanoyl 3-[4-(4-chlorophenyl)-3-nitrophenyl]prop-2-enoate is CCC(=O)OC(=O)C=Cc1ccc(-c2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of propanoyl 3-[4-(4-chlorophenyl)-3-nitrophenyl]prop-2-enoate?
The InChIKey is XTAFKQRMIURATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO5/c1-2-17(21)25-18(22)10-4-12-3-9-15(16(11-12)20(23)24)13-5-7-14(19)8-6-13/h3-11H,2H2,1H3.
What are the key properties of propanoyl 3-[4-(4-chlorophenyl)-3-nitrophenyl]prop-2-enoate?
propanoyl 3-[4-(4-chlorophenyl)-3-nitrophenyl]prop-2-enoate has a molecular weight of 359.77 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyl 3-[4-(4-chlorophenyl)-3-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 174446445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).