[4-[(Z)-2-carboxyethenyl]phenyl]-[4-[(E)-2-carboxyethenyl]phenyl]imino-oxidoazanium

C18H14N2O5 — CID 98568039

IUPAC[4-[(Z)-2-carboxyethenyl]phenyl]-[4-[(E)-2-carboxyethenyl]phenyl]imino-oxidoazanium
SMILESO=C(O)/C=C\c1ccc(/[N+]([O-])=N/c2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C18H14N2O5/c21-17(22)11-5-13-1-7-15(8-2-13)19-20(25)16-9-3-14(4-10-16)6-12-18(23)24/h1-12H,(H,21,22)(H,23,24)/b11-5+,12-6-,20-19-
InChIKeyMYLSINGHPQBDKM-BJLCGSFHSA-N
MW338.32 g/mol
LogP3.81
Rot. Bonds6

About [4-[(Z)-2-carboxyethenyl]phenyl]-[4-[(E)-2-carboxyethenyl]phenyl]imino-oxidoazanium

[4-[(Z)-2-carboxyethenyl]phenyl]-[4-[(E)-2-carboxyethenyl]phenyl]imino-oxidoazanium (PubChem CID 98568039) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is [4-[(Z)-2-carboxyethenyl]phenyl]-[4-[(E)-2-carboxyethenyl]phenyl]imino-oxidoazanium.

Molecular Properties

Compound Name[4-[(Z)-2-carboxyethenyl]phenyl]-[4-[(E)-2-carboxyethenyl]phenyl]imino-oxidoazanium
PubChem CID98568039
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name[4-[(Z)-2-carboxyethenyl]phenyl]-[4-[(E)-2-carboxyethenyl]phenyl]imino-oxidoazanium
SMILESO=C(O)/C=C\c1ccc(/[N+]([O-])=N/c2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C18H14N2O5/c21-17(22)11-5-13-1-7-15(8-2-13)19-20(25)16-9-3-14(4-10-16)6-12-18(23)24/h1-12H,(H,21,22)(H,23,24)/b11-5+,12-6-,20-19-
InChIKeyMYLSINGHPQBDKM-BJLCGSFHSA-N
XLogP3.81
TPSA113.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine
CID 54606193
azanium 4-[(E)-2-carboxyethenyl]phenolate
CID 54720228
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
CID 153328544
(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169482234
(E)-3-[4-[(4-bromo-3-nitrophenyl)methylideneamino]phenyl]prop-2-enoic acid
CID 1381191
4-(4-nitrophenyl)-2-oxobut-3-enoic acid
CID 71363247
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-carboxyethenyl]phenyl]-[4-[(E)-2-carboxyethenyl]phenyl]imino-oxidoazanium?
The IUPAC name of [4-[(Z)-2-carboxyethenyl]phenyl]-[4-[(E)-2-carboxyethenyl]phenyl]imino-oxidoazanium (CID 98568039) is [4-[(Z)-2-carboxyethenyl]phenyl]-[4-[(E)-2-carboxyethenyl]phenyl]imino-oxidoazanium.
What is the SMILES notation for [4-[(Z)-2-carboxyethenyl]phenyl]-[4-[(E)-2-carboxyethenyl]phenyl]imino-oxidoazanium?
The canonical SMILES for [4-[(Z)-2-carboxyethenyl]phenyl]-[4-[(E)-2-carboxyethenyl]phenyl]imino-oxidoazanium is O=C(O)/C=C\c1ccc(/[N+]([O-])=N/c2ccc(/C=C/C(=O)O)cc2)cc1.
What is the InChIKey of [4-[(Z)-2-carboxyethenyl]phenyl]-[4-[(E)-2-carboxyethenyl]phenyl]imino-oxidoazanium?
The InChIKey is MYLSINGHPQBDKM-BJLCGSFHSA-N. The full InChI is InChI=1S/C18H14N2O5/c21-17(22)11-5-13-1-7-15(8-2-13)19-20(25)16-9-3-14(4-10-16)6-12-18(23)24/h1-12H,(H,21,22)(H,23,24)/b11-5+,12-6-,20-19-.
What are the key properties of [4-[(Z)-2-carboxyethenyl]phenyl]-[4-[(E)-2-carboxyethenyl]phenyl]imino-oxidoazanium?
[4-[(Z)-2-carboxyethenyl]phenyl]-[4-[(E)-2-carboxyethenyl]phenyl]imino-oxidoazanium has a molecular weight of 338.32 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-carboxyethenyl]phenyl]-[4-[(E)-2-carboxyethenyl]phenyl]imino-oxidoazanium is sourced from PubChem (CID 98568039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).