(E)-3-[3-[5-[6-[3,5-bis[(E)-2-carboxyethenyl]phenyl]-3-pyridinyl]-2-pyridinyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid

C34H24N2O8 — CID 90366795

IUPAC(E)-3-[3-[5-[6-[3,5-bis[(E)-2-carboxyethenyl]phenyl]-3-pyridinyl]-2-pyridinyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(/C=C/C(=O)O)cc(-c2ccc(-c3ccc(-c4cc(/C=C/C(=O)O)cc(/C=C/C(=O)O)c4)nc3)cn2)c1
InChIInChI=1S/C34H24N2O8/c37-31(38)9-1-21-13-22(2-10-32(39)40)16-27(15-21)29-7-5-25(19-35-29)26-6-8-30(36-20-26)28-17-23(3-11-33(41)42)14-24(18-28)4-12-34(43)44/h1-20H,(H,37,38)(H,39,40)(H,41,42)(H,43,44)/b9-1+,10-2+,11-3+,12-4+
InChIKeyPUFIIRGKYJRSFX-OCWUVSDQSA-N
MW588.57 g/mol
LogP5.87
Rot. Bonds11

About (E)-3-[3-[5-[6-[3,5-bis[(E)-2-carboxyethenyl]phenyl]-3-pyridinyl]-2-pyridinyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid

(E)-3-[3-[5-[6-[3,5-bis[(E)-2-carboxyethenyl]phenyl]-3-pyridinyl]-2-pyridinyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid (PubChem CID 90366795) has the molecular formula C34H24N2O8 and a molecular weight of 588.57 g/mol. Its IUPAC name is (E)-3-[3-[5-[6-[3,5-bis[(E)-2-carboxyethenyl]phenyl]-3-pyridinyl]-2-pyridinyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[5-[6-[3,5-bis[(E)-2-carboxyethenyl]phenyl]-3-pyridinyl]-2-pyridinyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid
PubChem CID90366795
Molecular FormulaC34H24N2O8
Molecular Weight588.57 g/mol
Exact Mass588.15
IUPAC Name(E)-3-[3-[5-[6-[3,5-bis[(E)-2-carboxyethenyl]phenyl]-3-pyridinyl]-2-pyridinyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(/C=C/C(=O)O)cc(-c2ccc(-c3ccc(-c4cc(/C=C/C(=O)O)cc(/C=C/C(=O)O)c4)nc3)cn2)c1
InChIInChI=1S/C34H24N2O8/c37-31(38)9-1-21-13-22(2-10-32(39)40)16-27(15-21)29-7-5-25(19-35-29)26-6-8-30(36-20-26)28-17-23(3-11-33(41)42)14-24(18-28)4-12-34(43)44/h1-20H,(H,37,38)(H,39,40)(H,41,42)(H,43,44)/b9-1+,10-2+,11-3+,12-4+
InChIKeyPUFIIRGKYJRSFX-OCWUVSDQSA-N
XLogP5.87
TPSA174.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.57
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[5-[6-[3,5-bis[(E)-2-carboxyethenyl]phenyl]-3-pyridinyl]-2-pyridinyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[5-[6-[3,5-bis[(E)-2-carboxyethenyl]phenyl]-3-pyridinyl]-2-pyridinyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid (CID 90366795) is (E)-3-[3-[5-[6-[3,5-bis[(E)-2-carboxyethenyl]phenyl]-3-pyridinyl]-2-pyridinyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[5-[6-[3,5-bis[(E)-2-carboxyethenyl]phenyl]-3-pyridinyl]-2-pyridinyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[5-[6-[3,5-bis[(E)-2-carboxyethenyl]phenyl]-3-pyridinyl]-2-pyridinyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(/C=C/C(=O)O)cc(-c2ccc(-c3ccc(-c4cc(/C=C/C(=O)O)cc(/C=C/C(=O)O)c4)nc3)cn2)c1.
What is the InChIKey of (E)-3-[3-[5-[6-[3,5-bis[(E)-2-carboxyethenyl]phenyl]-3-pyridinyl]-2-pyridinyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid?
The InChIKey is PUFIIRGKYJRSFX-OCWUVSDQSA-N. The full InChI is InChI=1S/C34H24N2O8/c37-31(38)9-1-21-13-22(2-10-32(39)40)16-27(15-21)29-7-5-25(19-35-29)26-6-8-30(36-20-26)28-17-23(3-11-33(41)42)14-24(18-28)4-12-34(43)44/h1-20H,(H,37,38)(H,39,40)(H,41,42)(H,43,44)/b9-1+,10-2+,11-3+,12-4+.
What are the key properties of (E)-3-[3-[5-[6-[3,5-bis[(E)-2-carboxyethenyl]phenyl]-3-pyridinyl]-2-pyridinyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[5-[6-[3,5-bis[(E)-2-carboxyethenyl]phenyl]-3-pyridinyl]-2-pyridinyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid has a molecular weight of 588.57 g/mol, XLogP of 5.87, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[5-[6-[3,5-bis[(E)-2-carboxyethenyl]phenyl]-3-pyridinyl]-2-pyridinyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 90366795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).