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

C16H13NO4 — CID 43000272

IUPAC(4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H13NO4/c1-12-3-2-4-13(11-12)5-10-16(18)21-15-8-6-14(7-9-15)17(19)20/h2-11H,1H3/b10-5+
InChIKeyLCQJAAVFVAZXSD-BJMVGYQFSA-N
MW283.28 g/mol
LogP3.52
Rot. Bonds4

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

(4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate (PubChem CID 43000272) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is (4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate
PubChem CID43000272
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name(4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H13NO4/c1-12-3-2-4-13(11-12)5-10-16(18)21-15-8-6-14(7-9-15)17(19)20/h2-11H,1H3/b10-5+
InChIKeyLCQJAAVFVAZXSD-BJMVGYQFSA-N
XLogP3.52
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.52
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

(4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8764606
(4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 43013492
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
(3,4-dimethylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2397320
(2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate
CID 723868
[(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8955761
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751
(4-cyanophenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765921
(3-methyl-4-propan-2-ylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7927196
[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-butoxyphenyl)prop-2-enoate
CID 102448753
(2-acetyl-5-methoxyphenyl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7987948
(E)-N-(2-methyl-5-nitrophenyl)-3-(3-methylphenyl)prop-2-enamide
CID 26576813

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate?
The IUPAC name of (4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate (CID 43000272) is (4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate.
What is the SMILES notation for (4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate?
The canonical SMILES for (4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate is Cc1cccc(/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of (4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate?
The InChIKey is LCQJAAVFVAZXSD-BJMVGYQFSA-N. The full InChI is InChI=1S/C16H13NO4/c1-12-3-2-4-13(11-12)5-10-16(18)21-15-8-6-14(7-9-15)17(19)20/h2-11H,1H3/b10-5+.
What are the key properties of (4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate?
(4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate has a molecular weight of 283.28 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 43000272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).