(4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-pyridin-3-ylpenta-2,4-dienoate

C23H18N2O5 — CID 14347452

IUPAC(4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-pyridin-3-ylpenta-2,4-dienoate
SMILESCOc1ccc(/C(=C/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)c2cccnc2)cc1
InChIInChI=1S/C23H18N2O5/c1-29-20-11-7-17(8-12-20)22(18-4-3-15-24-16-18)5-2-6-23(26)30-21-13-9-19(10-14-21)25(27)28/h2-16H,1H3/b6-2+,22-5-
InChIKeyPRHURYQDNMQPEL-DOPYAWRWSA-N
MW402.41 g/mol
LogP4.59
Rot. Bonds7

About (4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-pyridin-3-ylpenta-2,4-dienoate

(4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-pyridin-3-ylpenta-2,4-dienoate (PubChem CID 14347452) has the molecular formula C23H18N2O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is (4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-pyridin-3-ylpenta-2,4-dienoate.

Molecular Properties

Compound Name(4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-pyridin-3-ylpenta-2,4-dienoate
PubChem CID14347452
Molecular FormulaC23H18N2O5
Molecular Weight402.41 g/mol
Exact Mass402.12
IUPAC Name(4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-pyridin-3-ylpenta-2,4-dienoate
SMILESCOc1ccc(/C(=C/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)c2cccnc2)cc1
InChIInChI=1S/C23H18N2O5/c1-29-20-11-7-17(8-12-20)22(18-4-3-15-24-16-18)5-2-6-23(26)30-21-13-9-19(10-14-21)25(27)28/h2-16H,1H3/b6-2+,22-5-
InChIKeyPRHURYQDNMQPEL-DOPYAWRWSA-N
XLogP4.59
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) (2E)-5,5-bis(3-methoxyphenyl)penta-2,4-dienoate
CID 14347314
(4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-thiophen-2-ylpenta-2,4-dienoate
CID 14347448
(4-nitrophenyl) 5-(4-methoxyphenyl)-5-thiophen-2-ylpenta-2,4-dienoate
CID 54312246
(4-nitrophenyl) (2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoate
CID 14347459
(4-nitrophenyl) 5,5-bis(3,4-dimethoxyphenyl)penta-2,4-dienoate
CID 54128769
methyl 5-(4-methoxyphenyl)-5-phenylpenta-2,4-dienoate
CID 54355919
methyl (Z)-7-(4-nitrophenyl)-7-pyridin-3-ylhept-6-enoate
CID 10020139
(4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 43013492
3-[(E)-2-(4-methoxyphenyl)-2-phenylethenyl]pyridine
CID 122218067
5-(4-methoxyphenyl)-5-phenyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide
CID 54386374
(3-nitrophenyl) pyridine-3-carboxylate;hydrochloride
CID 158035461
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-pyridin-3-ylpenta-2,4-dienoate?
The IUPAC name of (4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-pyridin-3-ylpenta-2,4-dienoate (CID 14347452) is (4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-pyridin-3-ylpenta-2,4-dienoate.
What is the SMILES notation for (4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-pyridin-3-ylpenta-2,4-dienoate?
The canonical SMILES for (4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-pyridin-3-ylpenta-2,4-dienoate is COc1ccc(/C(=C/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)c2cccnc2)cc1.
What is the InChIKey of (4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-pyridin-3-ylpenta-2,4-dienoate?
The InChIKey is PRHURYQDNMQPEL-DOPYAWRWSA-N. The full InChI is InChI=1S/C23H18N2O5/c1-29-20-11-7-17(8-12-20)22(18-4-3-15-24-16-18)5-2-6-23(26)30-21-13-9-19(10-14-21)25(27)28/h2-16H,1H3/b6-2+,22-5-.
What are the key properties of (4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-pyridin-3-ylpenta-2,4-dienoate?
(4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-pyridin-3-ylpenta-2,4-dienoate has a molecular weight of 402.41 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-pyridin-3-ylpenta-2,4-dienoate is sourced from PubChem (CID 14347452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).