(4-nitrophenyl) (3E,5Z)-6-(4-methoxyphenyl)-7-methylocta-3,5-dienoate

C22H23NO5 — CID 150333476

IUPAC(4-nitrophenyl) (3E,5Z)-6-(4-methoxyphenyl)-7-methylocta-3,5-dienoate
SMILESCOc1ccc(/C(=C\C=C\CC(=O)Oc2ccc([N+](=O)[O-])cc2)C(C)C)cc1
InChIInChI=1S/C22H23NO5/c1-16(2)21(17-8-12-19(27-3)13-9-17)6-4-5-7-22(24)28-20-14-10-18(11-15-20)23(25)26/h4-6,8-16H,7H2,1-3H3/b5-4+,21-6-
InChIKeyGQEGSNLDGXLSCO-LXMZQHMWSA-N
MW381.43 g/mol
LogP5.19
Rot. Bonds8

About (4-nitrophenyl) (3E,5Z)-6-(4-methoxyphenyl)-7-methylocta-3,5-dienoate

(4-nitrophenyl) (3E,5Z)-6-(4-methoxyphenyl)-7-methylocta-3,5-dienoate (PubChem CID 150333476) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is (4-nitrophenyl) (3E,5Z)-6-(4-methoxyphenyl)-7-methylocta-3,5-dienoate.

Molecular Properties

Compound Name(4-nitrophenyl) (3E,5Z)-6-(4-methoxyphenyl)-7-methylocta-3,5-dienoate
PubChem CID150333476
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name(4-nitrophenyl) (3E,5Z)-6-(4-methoxyphenyl)-7-methylocta-3,5-dienoate
SMILESCOc1ccc(/C(=C\C=C\CC(=O)Oc2ccc([N+](=O)[O-])cc2)C(C)C)cc1
InChIInChI=1S/C22H23NO5/c1-16(2)21(17-8-12-19(27-3)13-9-17)6-4-5-7-22(24)28-20-14-10-18(11-15-20)23(25)26/h4-6,8-16H,7H2,1-3H3/b5-4+,21-6-
InChIKeyGQEGSNLDGXLSCO-LXMZQHMWSA-N
XLogP5.19
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.43
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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) (3E,5E)-6-cyclohexyl-6-(4-methoxyphenyl)hexa-3,5-dienoate
CID 152664873
(4-nitrophenyl) (3E)-6,6-bis(4-chlorophenyl)hexa-3,5-dienoate
CID 151686530
1-O-(4-methylphenyl) 6-O-(4-nitrophenyl) (E)-hex-3-enedioate
CID 89171427
(4-nitrophenyl) (2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoate
CID 14347459
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
(4-methyl-3-oxopentan-2-yl) (4-nitrophenyl) carbonate
CID 77247902
3-(4-acetyloxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid
CID 67709199
(Z)-4-methyl-3-(4-nitrophenyl)pent-2-en-1-ol
CID 10933009
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
1-[1-(4-methoxyphenyl)ethenyl]-4-nitrobenzene
CID 14961617
(4-nitrophenyl) 2-cyanoacetate
CID 12861984
(4-nitrophenyl) 5-nitrooxyhexanoate
CID 87101565

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (3E,5Z)-6-(4-methoxyphenyl)-7-methylocta-3,5-dienoate?
The IUPAC name of (4-nitrophenyl) (3E,5Z)-6-(4-methoxyphenyl)-7-methylocta-3,5-dienoate (CID 150333476) is (4-nitrophenyl) (3E,5Z)-6-(4-methoxyphenyl)-7-methylocta-3,5-dienoate.
What is the SMILES notation for (4-nitrophenyl) (3E,5Z)-6-(4-methoxyphenyl)-7-methylocta-3,5-dienoate?
The canonical SMILES for (4-nitrophenyl) (3E,5Z)-6-(4-methoxyphenyl)-7-methylocta-3,5-dienoate is COc1ccc(/C(=C\C=C\CC(=O)Oc2ccc([N+](=O)[O-])cc2)C(C)C)cc1.
What is the InChIKey of (4-nitrophenyl) (3E,5Z)-6-(4-methoxyphenyl)-7-methylocta-3,5-dienoate?
The InChIKey is GQEGSNLDGXLSCO-LXMZQHMWSA-N. The full InChI is InChI=1S/C22H23NO5/c1-16(2)21(17-8-12-19(27-3)13-9-17)6-4-5-7-22(24)28-20-14-10-18(11-15-20)23(25)26/h4-6,8-16H,7H2,1-3H3/b5-4+,21-6-.
What are the key properties of (4-nitrophenyl) (3E,5Z)-6-(4-methoxyphenyl)-7-methylocta-3,5-dienoate?
(4-nitrophenyl) (3E,5Z)-6-(4-methoxyphenyl)-7-methylocta-3,5-dienoate has a molecular weight of 381.43 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (3E,5Z)-6-(4-methoxyphenyl)-7-methylocta-3,5-dienoate is sourced from PubChem (CID 150333476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).