(E)-3-[3-[(E)-1-(4-hydroxy-3-methoxyphenyl)-3-nitroso-3-oxoprop-1-en-2-yl]-5-methoxy-4-nitrosophenyl]prop-2-enoic acid

C20H16N2O8 — CID 118494606

IUPAC(E)-3-[3-[(E)-1-(4-hydroxy-3-methoxyphenyl)-3-nitroso-3-oxoprop-1-en-2-yl]-5-methoxy-4-nitrosophenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C(/C(=O)N=O)c2cc(/C=C/C(=O)O)cc(OC)c2N=O)ccc1O
InChIInChI=1S/C20H16N2O8/c1-29-16-9-11(3-5-15(16)23)8-14(20(26)22-28)13-7-12(4-6-18(24)25)10-17(30-2)19(13)21-27/h3-10,23H,1-2H3,(H,24,25)/b6-4+,14-8+
InChIKeyQPYJWSJYLVYWGZ-SITOFEAGSA-N
MW412.35 g/mol
LogP3.74
Rot. Bonds8

About (E)-3-[3-[(E)-1-(4-hydroxy-3-methoxyphenyl)-3-nitroso-3-oxoprop-1-en-2-yl]-5-methoxy-4-nitrosophenyl]prop-2-enoic acid

(E)-3-[3-[(E)-1-(4-hydroxy-3-methoxyphenyl)-3-nitroso-3-oxoprop-1-en-2-yl]-5-methoxy-4-nitrosophenyl]prop-2-enoic acid (PubChem CID 118494606) has the molecular formula C20H16N2O8 and a molecular weight of 412.35 g/mol. Its IUPAC name is (E)-3-[3-[(E)-1-(4-hydroxy-3-methoxyphenyl)-3-nitroso-3-oxoprop-1-en-2-yl]-5-methoxy-4-nitrosophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(E)-1-(4-hydroxy-3-methoxyphenyl)-3-nitroso-3-oxoprop-1-en-2-yl]-5-methoxy-4-nitrosophenyl]prop-2-enoic acid
PubChem CID118494606
Molecular FormulaC20H16N2O8
Molecular Weight412.35 g/mol
Exact Mass412.09
IUPAC Name(E)-3-[3-[(E)-1-(4-hydroxy-3-methoxyphenyl)-3-nitroso-3-oxoprop-1-en-2-yl]-5-methoxy-4-nitrosophenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C(/C(=O)N=O)c2cc(/C=C/C(=O)O)cc(OC)c2N=O)ccc1O
InChIInChI=1S/C20H16N2O8/c1-29-16-9-11(3-5-15(16)23)8-14(20(26)22-28)13-7-12(4-6-18(24)25)10-17(30-2)19(13)21-27/h3-10,23H,1-2H3,(H,24,25)/b6-4+,14-8+
InChIKeyQPYJWSJYLVYWGZ-SITOFEAGSA-N
XLogP3.74
TPSA151.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (E)-3-[3-[(E)-1-(4-hydroxy-3-methoxyphenyl)-3-nitroso-3-oxoprop-1-en-2-yl]-5-methoxy-4-nitrosophenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-[5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 138533045
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol
CID 161331939
(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid
CID 14053117
benzamide;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174791707
(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenyl)prop-2-enoic acid
CID 83955231
magnesium;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;3-(3-methoxy-4-oxidophenyl)prop-2-enoate
CID 154734960
magnesium;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoate
CID 102269379
(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;1H-pyrazole
CID 175111397
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 22402054

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(E)-1-(4-hydroxy-3-methoxyphenyl)-3-nitroso-3-oxoprop-1-en-2-yl]-5-methoxy-4-nitrosophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(E)-1-(4-hydroxy-3-methoxyphenyl)-3-nitroso-3-oxoprop-1-en-2-yl]-5-methoxy-4-nitrosophenyl]prop-2-enoic acid (CID 118494606) is (E)-3-[3-[(E)-1-(4-hydroxy-3-methoxyphenyl)-3-nitroso-3-oxoprop-1-en-2-yl]-5-methoxy-4-nitrosophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(E)-1-(4-hydroxy-3-methoxyphenyl)-3-nitroso-3-oxoprop-1-en-2-yl]-5-methoxy-4-nitrosophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(E)-1-(4-hydroxy-3-methoxyphenyl)-3-nitroso-3-oxoprop-1-en-2-yl]-5-methoxy-4-nitrosophenyl]prop-2-enoic acid is COc1cc(/C=C(/C(=O)N=O)c2cc(/C=C/C(=O)O)cc(OC)c2N=O)ccc1O.
What is the InChIKey of (E)-3-[3-[(E)-1-(4-hydroxy-3-methoxyphenyl)-3-nitroso-3-oxoprop-1-en-2-yl]-5-methoxy-4-nitrosophenyl]prop-2-enoic acid?
The InChIKey is QPYJWSJYLVYWGZ-SITOFEAGSA-N. The full InChI is InChI=1S/C20H16N2O8/c1-29-16-9-11(3-5-15(16)23)8-14(20(26)22-28)13-7-12(4-6-18(24)25)10-17(30-2)19(13)21-27/h3-10,23H,1-2H3,(H,24,25)/b6-4+,14-8+.
What are the key properties of (E)-3-[3-[(E)-1-(4-hydroxy-3-methoxyphenyl)-3-nitroso-3-oxoprop-1-en-2-yl]-5-methoxy-4-nitrosophenyl]prop-2-enoic acid?
(E)-3-[3-[(E)-1-(4-hydroxy-3-methoxyphenyl)-3-nitroso-3-oxoprop-1-en-2-yl]-5-methoxy-4-nitrosophenyl]prop-2-enoic acid has a molecular weight of 412.35 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(E)-1-(4-hydroxy-3-methoxyphenyl)-3-nitroso-3-oxoprop-1-en-2-yl]-5-methoxy-4-nitrosophenyl]prop-2-enoic acid is sourced from PubChem (CID 118494606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).