(4-nitrophenyl) (3Z)-5-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienoyl]oxy-2-methylidenehexa-3,5-dienoate

C21H19NO7 — CID 163388780

IUPAC(4-nitrophenyl) (3Z)-5-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienoyl]oxy-2-methylidenehexa-3,5-dienoate
SMILESC=C(/C=C\C(=C)C(=O)OC(=C)/C=C\C(=C)C(=O)Oc1ccc([N+](=O)[O-])cc1)OC
InChIInChI=1S/C21H19NO7/c1-14(6-8-16(3)27-5)20(23)28-17(4)9-7-15(2)21(24)29-19-12-10-18(11-13-19)22(25)26/h6-13H,1-4H2,5H3/b8-6-,9-7-
InChIKeyYDZGWEJPTTZNNE-VRHVFUOLSA-N
MW397.38 g/mol
LogP3.94
Rot. Bonds10

About (4-nitrophenyl) (3Z)-5-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienoyl]oxy-2-methylidenehexa-3,5-dienoate

(4-nitrophenyl) (3Z)-5-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienoyl]oxy-2-methylidenehexa-3,5-dienoate (PubChem CID 163388780) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is (4-nitrophenyl) (3Z)-5-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienoyl]oxy-2-methylidenehexa-3,5-dienoate.

Molecular Properties

Compound Name(4-nitrophenyl) (3Z)-5-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienoyl]oxy-2-methylidenehexa-3,5-dienoate
PubChem CID163388780
Molecular FormulaC21H19NO7
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name(4-nitrophenyl) (3Z)-5-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienoyl]oxy-2-methylidenehexa-3,5-dienoate
SMILESC=C(/C=C\C(=C)C(=O)OC(=C)/C=C\C(=C)C(=O)Oc1ccc([N+](=O)[O-])cc1)OC
InChIInChI=1S/C21H19NO7/c1-14(6-8-16(3)27-5)20(23)28-17(4)9-7-15(2)21(24)29-19-12-10-18(11-13-19)22(25)26/h6-13H,1-4H2,5H3/b8-6-,9-7-
InChIKeyYDZGWEJPTTZNNE-VRHVFUOLSA-N
XLogP3.94
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

dimethyl (E)-2-(4-nitrophenoxy)but-2-enedioate
CID 15225348
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(4-nitrophenyl) N-methoxycarbonyl-N-methylcarbamate
CID 12982513
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751
sodium (4-nitrophenyl) carbonate
CID 172808838
(4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 43013492
[4-[5-(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl] 2-methylprop-2-enoate
CID 123558143
tert-butyl 2-methylidene-3-(4-nitrophenoxy)carbonyloxybutanoate
CID 178152958
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
1-[1-(4-methoxyphenyl)ethenyl]-4-nitrobenzene
CID 14961617
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (3Z)-5-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienoyl]oxy-2-methylidenehexa-3,5-dienoate?
The IUPAC name of (4-nitrophenyl) (3Z)-5-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienoyl]oxy-2-methylidenehexa-3,5-dienoate (CID 163388780) is (4-nitrophenyl) (3Z)-5-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienoyl]oxy-2-methylidenehexa-3,5-dienoate.
What is the SMILES notation for (4-nitrophenyl) (3Z)-5-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienoyl]oxy-2-methylidenehexa-3,5-dienoate?
The canonical SMILES for (4-nitrophenyl) (3Z)-5-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienoyl]oxy-2-methylidenehexa-3,5-dienoate is C=C(/C=C\C(=C)C(=O)OC(=C)/C=C\C(=C)C(=O)Oc1ccc([N+](=O)[O-])cc1)OC.
What is the InChIKey of (4-nitrophenyl) (3Z)-5-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienoyl]oxy-2-methylidenehexa-3,5-dienoate?
The InChIKey is YDZGWEJPTTZNNE-VRHVFUOLSA-N. The full InChI is InChI=1S/C21H19NO7/c1-14(6-8-16(3)27-5)20(23)28-17(4)9-7-15(2)21(24)29-19-12-10-18(11-13-19)22(25)26/h6-13H,1-4H2,5H3/b8-6-,9-7-.
What are the key properties of (4-nitrophenyl) (3Z)-5-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienoyl]oxy-2-methylidenehexa-3,5-dienoate?
(4-nitrophenyl) (3Z)-5-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienoyl]oxy-2-methylidenehexa-3,5-dienoate has a molecular weight of 397.38 g/mol, XLogP of 3.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (3Z)-5-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienoyl]oxy-2-methylidenehexa-3,5-dienoate is sourced from PubChem (CID 163388780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).