(4-nitrophenyl) (2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoate

C19H17NO5 — CID 14347459

IUPAC(4-nitrophenyl) (2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoate
SMILESCOc1ccc(/C(C)=C/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H17NO5/c1-14(15-6-10-17(24-2)11-7-15)4-3-5-19(21)25-18-12-8-16(9-13-18)20(22)23/h3-13H,1-2H3/b5-3+,14-4+
InChIKeyOPQIEQPORSIDND-BTCBSJLRSA-N
MW339.35 g/mol
LogP4.17
Rot. Bonds6

About (4-nitrophenyl) (2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoate

(4-nitrophenyl) (2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoate (PubChem CID 14347459) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is (4-nitrophenyl) (2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoate.

Molecular Properties

Compound Name(4-nitrophenyl) (2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoate
PubChem CID14347459
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name(4-nitrophenyl) (2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoate
SMILESCOc1ccc(/C(C)=C/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H17NO5/c1-14(15-6-10-17(24-2)11-7-15)4-3-5-19(21)25-18-12-8-16(9-13-18)20(22)23/h3-13H,1-2H3/b5-3+,14-4+
InChIKeyOPQIEQPORSIDND-BTCBSJLRSA-N
XLogP4.17
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,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) 5,5-bis(3,4-dimethoxyphenyl)penta-2,4-dienoate
CID 54128769
(4-nitrophenyl) (2E)-5,5-bis(3-methoxyphenyl)penta-2,4-dienoate
CID 14347314
(4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-pyridin-3-ylpenta-2,4-dienoate
CID 14347452
(2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoic acid
CID 14347285
5-(4-methoxyphenyl)hexa-2,4-dienoic acid
CID 54069539
(4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 43013492
(4E,6Z)-7-(4-methoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 173292935
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751
(4-nitrophenyl) (Z)-4-amino-4-oxobut-2-enoate
CID 67832238
1-[1-(4-methoxyphenyl)ethenyl]-4-nitrobenzene
CID 14961617

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoate?
The IUPAC name of (4-nitrophenyl) (2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoate (CID 14347459) is (4-nitrophenyl) (2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoate.
What is the SMILES notation for (4-nitrophenyl) (2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoate?
The canonical SMILES for (4-nitrophenyl) (2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoate is COc1ccc(/C(C)=C/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-nitrophenyl) (2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoate?
The InChIKey is OPQIEQPORSIDND-BTCBSJLRSA-N. The full InChI is InChI=1S/C19H17NO5/c1-14(15-6-10-17(24-2)11-7-15)4-3-5-19(21)25-18-12-8-16(9-13-18)20(22)23/h3-13H,1-2H3/b5-3+,14-4+.
What are the key properties of (4-nitrophenyl) (2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoate?
(4-nitrophenyl) (2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoate has a molecular weight of 339.35 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoate is sourced from PubChem (CID 14347459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).