3-(4-chlorophenyl)-2-(4-nitrophenyl)prop-2-enoic acid

C15H10ClNO4 — CID 5185595

IUPAC3-(4-chlorophenyl)-2-(4-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)C(=Cc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10ClNO4/c16-12-5-1-10(2-6-12)9-14(15(18)19)11-3-7-13(8-4-11)17(20)21/h1-9H,(H,18,19)
InChIKeyKEFAXLZZPGRBNW-UHFFFAOYSA-N
MW303.70 g/mol
LogP3.87
Rot. Bonds4

About 3-(4-chlorophenyl)-2-(4-nitrophenyl)prop-2-enoic acid

3-(4-chlorophenyl)-2-(4-nitrophenyl)prop-2-enoic acid (PubChem CID 5185595) has the molecular formula C15H10ClNO4 and a molecular weight of 303.70 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(4-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(4-nitrophenyl)prop-2-enoic acid
PubChem CID5185595
Molecular FormulaC15H10ClNO4
Molecular Weight303.70 g/mol
Exact Mass303.03
IUPAC Name3-(4-chlorophenyl)-2-(4-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)C(=Cc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10ClNO4/c16-12-5-1-10(2-6-12)9-14(15(18)19)11-3-7-13(8-4-11)17(20)21/h1-9H,(H,18,19)
InChIKeyKEFAXLZZPGRBNW-UHFFFAOYSA-N
XLogP3.87
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.70
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-2,3-bis(4-chlorophenyl)prop-2-enoic acid
CID 6276844
4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid
CID 83955767
2,3-bis(4-nitrophenyl)prop-2-enamide
CID 141151082
(E)-1-(4-chlorophenyl)-2-(4-nitrophenoxy)-3-(4-nitrophenyl)prop-2-en-1-one
CID 10717249
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216
2-[1-carboxy-2-(4-nitrophenyl)ethenyl]benzoic acid
CID 2752885
(Z)-2-(2,4-dimethylphenyl)-3-(4-nitrophenyl)prop-2-enoic acid
CID 112721174
(Z)-4-amino-2-(4-nitrophenyl)-4-oxobut-2-enoic acid
CID 19910829
(Z)-3-(4-nitrophenyl)-2-sulfanylprop-2-enoic acid
CID 66488736
CID 70381437
CID 70381437
(Z)-2-(4-aminophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid
CID 112721123
(Z)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
CID 7063195

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(4-nitrophenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-(4-nitrophenyl)prop-2-enoic acid (CID 5185595) is 3-(4-chlorophenyl)-2-(4-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(4-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-(4-nitrophenyl)prop-2-enoic acid is O=C(O)C(=Cc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(4-nitrophenyl)prop-2-enoic acid?
The InChIKey is KEFAXLZZPGRBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO4/c16-12-5-1-10(2-6-12)9-14(15(18)19)11-3-7-13(8-4-11)17(20)21/h1-9H,(H,18,19).
What are the key properties of 3-(4-chlorophenyl)-2-(4-nitrophenyl)prop-2-enoic acid?
3-(4-chlorophenyl)-2-(4-nitrophenyl)prop-2-enoic acid has a molecular weight of 303.70 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(4-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 5185595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).