(Z)-3-[4-[3-[5-[3-[4-[(Z)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-3-[3-[4-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropoxy]phenyl]-2-cyanoprop-2-enoic acid

C42H36N6O15 — CID 174348103

IUPAC(Z)-3-[4-[3-[5-[3-[4-[(Z)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-3-[3-[4-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropoxy]phenyl]-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C/c1ccc(OCC(O)Cn2c(=O)n(CC(O)COc3ccc(/C=C(/C#N)C(=O)O)cc3)c(=O)n(CC(O)COc3ccc(/C=C(\C#N)C(=O)O)cc3)c2=O)cc1)C(=O)O
InChIInChI=1S/C42H36N6O15/c43-16-28(37(52)53)13-25-1-7-34(8-2-25)61-22-31(49)19-46-40(58)47(20-32(50)23-62-35-9-3-26(4-10-35)14-29(17-44)38(54)55)42(60)48(41(46)59)21-33(51)24-63-36-11-5-27(6-12-36)15-30(18-45)39(56)57/h1-15,31-33,49-51H,19-24H2,(H,52,53)(H,54,55)(H,56,57)/b28-13-,29-14-,30-15+
InChIKeyOJTMQEBLAAYRDG-QLCVHMSISA-N
MW864.78 g/mol
LogP0.47
Rot. Bonds21

About (Z)-3-[4-[3-[5-[3-[4-[(Z)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-3-[3-[4-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropoxy]phenyl]-2-cyanoprop-2-enoic acid

(Z)-3-[4-[3-[5-[3-[4-[(Z)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-3-[3-[4-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropoxy]phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 174348103) has the molecular formula C42H36N6O15 and a molecular weight of 864.78 g/mol. Its IUPAC name is (Z)-3-[4-[3-[5-[3-[4-[(Z)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-3-[3-[4-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropoxy]phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-[3-[5-[3-[4-[(Z)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-3-[3-[4-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropoxy]phenyl]-2-cyanoprop-2-enoic acid
PubChem CID174348103
Molecular FormulaC42H36N6O15
Molecular Weight864.78 g/mol
Exact Mass864.22
IUPAC Name(Z)-3-[4-[3-[5-[3-[4-[(Z)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-3-[3-[4-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropoxy]phenyl]-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C/c1ccc(OCC(O)Cn2c(=O)n(CC(O)COc3ccc(/C=C(/C#N)C(=O)O)cc3)c(=O)n(CC(O)COc3ccc(/C=C(\C#N)C(=O)O)cc3)c2=O)cc1)C(=O)O
InChIInChI=1S/C42H36N6O15/c43-16-28(37(52)53)13-25-1-7-34(8-2-25)61-22-31(49)19-46-40(58)47(20-32(50)23-62-35-9-3-26(4-10-35)14-29(17-44)38(54)55)42(60)48(41(46)59)21-33(51)24-63-36-11-5-27(6-12-36)15-30(18-45)39(56)57/h1-15,31-33,49-51H,19-24H2,(H,52,53)(H,54,55)(H,56,57)/b28-13-,29-14-,30-15+
InChIKeyOJTMQEBLAAYRDG-QLCVHMSISA-N
XLogP0.47
TPSA337.65 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.78
LogP ≤ 50.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (Z)-3-[4-[3-[5-[3-[4-[(Z)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-3-[3-[4-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropoxy]phenyl]-2-cyanoprop-2-enoic acid with MolForge

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Related Compounds

[3-[3-[3-[4-(2,2-dicyanoethenyl)benzoyl]oxy-2-hydroxypropyl]-5-[3-[4-(2,2-dicyanoethenyl)phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-(2,2-dicyanoethenyl)benzoate
CID 174348067
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
(E)-2-cyano-3-[4-[3-[4-[(E)-2-cyano-3-[2-(2-methylpropoxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]-2-hydroxypropoxy]phenyl]prop-2-enoic acid
CID 155056287
(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 17370059
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 70275472
(E)-2-cyano-3-(4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 178195372
(E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
CID 118394379
1-[3-(4-acetylphenoxy)-2-hydroxypropyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 55536267
2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994154
1-ethyl-3-(2-hydroxy-3-phenoxypropyl)benzimidazol-2-one
CID 53276332

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[3-[5-[3-[4-[(Z)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-3-[3-[4-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropoxy]phenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-[4-[3-[5-[3-[4-[(Z)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-3-[3-[4-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropoxy]phenyl]-2-cyanoprop-2-enoic acid (CID 174348103) is (Z)-3-[4-[3-[5-[3-[4-[(Z)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-3-[3-[4-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropoxy]phenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-[3-[5-[3-[4-[(Z)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-3-[3-[4-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropoxy]phenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-[3-[5-[3-[4-[(Z)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-3-[3-[4-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropoxy]phenyl]-2-cyanoprop-2-enoic acid is N#C/C(=C/c1ccc(OCC(O)Cn2c(=O)n(CC(O)COc3ccc(/C=C(/C#N)C(=O)O)cc3)c(=O)n(CC(O)COc3ccc(/C=C(\C#N)C(=O)O)cc3)c2=O)cc1)C(=O)O.
What is the InChIKey of (Z)-3-[4-[3-[5-[3-[4-[(Z)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-3-[3-[4-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropoxy]phenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is OJTMQEBLAAYRDG-QLCVHMSISA-N. The full InChI is InChI=1S/C42H36N6O15/c43-16-28(37(52)53)13-25-1-7-34(8-2-25)61-22-31(49)19-46-40(58)47(20-32(50)23-62-35-9-3-26(4-10-35)14-29(17-44)38(54)55)42(60)48(41(46)59)21-33(51)24-63-36-11-5-27(6-12-36)15-30(18-45)39(56)57/h1-15,31-33,49-51H,19-24H2,(H,52,53)(H,54,55)(H,56,57)/b28-13-,29-14-,30-15+.
What are the key properties of (Z)-3-[4-[3-[5-[3-[4-[(Z)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-3-[3-[4-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropoxy]phenyl]-2-cyanoprop-2-enoic acid?
(Z)-3-[4-[3-[5-[3-[4-[(Z)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-3-[3-[4-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropoxy]phenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 864.78 g/mol, XLogP of 0.47, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[3-[5-[3-[4-[(Z)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-3-[3-[4-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropoxy]phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 174348103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).