(3-methyl-4-propan-2-ylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate

C19H19NO4 — CID 7927196

IUPAC(3-methyl-4-propan-2-ylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCc1cc(OC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)ccc1C(C)C
InChIInChI=1S/C19H19NO4/c1-13(2)18-10-9-17(12-14(18)3)24-19(21)11-6-15-4-7-16(8-5-15)20(22)23/h4-13H,1-3H3/b11-6+
InChIKeyATESHMSMQGNZHR-IZZDOVSWSA-N
MW325.36 g/mol
LogP4.65
Rot. Bonds5

About (3-methyl-4-propan-2-ylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate

(3-methyl-4-propan-2-ylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 7927196) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (3-methyl-4-propan-2-ylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(3-methyl-4-propan-2-ylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID7927196
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(3-methyl-4-propan-2-ylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCc1cc(OC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)ccc1C(C)C
InChIInChI=1S/C19H19NO4/c1-13(2)18-10-9-17(12-14(18)3)24-19(21)11-6-15-4-7-16(8-5-15)20(22)23/h4-13H,1-3H3/b11-6+
InChIKeyATESHMSMQGNZHR-IZZDOVSWSA-N
XLogP4.65
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 54.65
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

(3,4-dimethylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2397320
(4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 43013492
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
(4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate
CID 43000272
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751
(4-cyanophenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765921
(2-oxochromen-7-yl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7920930
(E)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 133186119
(3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7926091
N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 9314835
(4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8764606
(4-nitrophenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 2071705

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-propan-2-ylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of (3-methyl-4-propan-2-ylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate (CID 7927196) is (3-methyl-4-propan-2-ylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (3-methyl-4-propan-2-ylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for (3-methyl-4-propan-2-ylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate is Cc1cc(OC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)ccc1C(C)C.
What is the InChIKey of (3-methyl-4-propan-2-ylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is ATESHMSMQGNZHR-IZZDOVSWSA-N. The full InChI is InChI=1S/C19H19NO4/c1-13(2)18-10-9-17(12-14(18)3)24-19(21)11-6-15-4-7-16(8-5-15)20(22)23/h4-13H,1-3H3/b11-6+.
What are the key properties of (3-methyl-4-propan-2-ylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate?
(3-methyl-4-propan-2-ylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 325.36 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-propan-2-ylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7927196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).