2-(2-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enoic acid

C16H13NO5 — CID 54099002

IUPAC2-(2-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enoic acid
SMILESCOc1ccccc1C(=Cc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C16H13NO5/c1-22-15-9-5-3-7-12(15)13(16(18)19)10-11-6-2-4-8-14(11)17(20)21/h2-10H,1H3,(H,18,19)
InChIKeyMZFGTUADYMGEQM-UHFFFAOYSA-N
MW299.28 g/mol
LogP3.23
Rot. Bonds5

About 2-(2-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enoic acid

2-(2-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enoic acid (PubChem CID 54099002) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enoic acid
PubChem CID54099002
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name2-(2-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enoic acid
SMILESCOc1ccccc1C(=Cc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C16H13NO5/c1-22-15-9-5-3-7-12(15)13(16(18)19)10-11-6-2-4-8-14(11)17(20)21/h2-10H,1H3,(H,18,19)
InChIKeyMZFGTUADYMGEQM-UHFFFAOYSA-N
XLogP3.23
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 53.23
H-Bond Donors ≤ 51
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': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylphenyl)-3-(2-nitrophenyl)prop-2-enoic acid
CID 3469700
(Z)-2-[3-[(Z)-1-carboxy-2-(2-nitrophenyl)ethenyl]phenyl]-3-(2-nitrophenyl)prop-2-enoic acid
CID 95564604
(Z)-2-(2-methoxyphenyl)-3-(2-pentoxyphenyl)prop-2-enoic acid
CID 83954614
methyl (Z)-2-hydroxy-3-(2-nitrophenyl)prop-2-enoate
CID 164745403
(Z)-3-(2,4-dichlorophenyl)-2-(2-methoxyphenyl)prop-2-enoic acid
CID 83954743
(Z)-3-(5-chloro-2-hydroxyphenyl)-2-(2-methoxyphenyl)prop-2-enoic acid
CID 83953650
(Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-nitrophenyl)prop-2-enoic acid
CID 6508920
4-[(Z)-2-carboxy-2-(2-methoxyphenyl)ethenyl]benzoic acid
CID 83955775
ethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate
CID 54552089
(Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 112720399
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 112720405
2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid
CID 57160343

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enoic acid?
The IUPAC name of 2-(2-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enoic acid (CID 54099002) is 2-(2-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for 2-(2-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for 2-(2-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enoic acid is COc1ccccc1C(=Cc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(2-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enoic acid?
The InChIKey is MZFGTUADYMGEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c1-22-15-9-5-3-7-12(15)13(16(18)19)10-11-6-2-4-8-14(11)17(20)21/h2-10H,1H3,(H,18,19).
What are the key properties of 2-(2-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enoic acid?
2-(2-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enoic acid has a molecular weight of 299.28 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 54099002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).