3-O-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl] 1-O-(6-phenyl-3-pyridinyl) 5-chlorobenzene-1,3-dicarboxylate

C30H21ClN2O4 — CID 142296762

IUPAC3-O-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl] 1-O-(6-phenyl-3-pyridinyl) 5-chlorobenzene-1,3-dicarboxylate
SMILESC=C/C=C(\C=C)c1ccc(OC(=O)c2cc(Cl)cc(C(=O)Oc3ccc(-c4ccccc4)nc3)c2)cn1
InChIInChI=1S/C30H21ClN2O4/c1-3-8-20(4-2)27-13-11-25(18-32-27)36-29(34)22-15-23(17-24(31)16-22)30(35)37-26-12-14-28(33-19-26)21-9-6-5-7-10-21/h3-19H,1-2H2/b20-8+
InChIKeyAJBZPTCFCAPJCZ-DNTJNYDQSA-N
MW508.96 g/mol
LogP6.99
Rot. Bonds8

About 3-O-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl] 1-O-(6-phenyl-3-pyridinyl) 5-chlorobenzene-1,3-dicarboxylate

3-O-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl] 1-O-(6-phenyl-3-pyridinyl) 5-chlorobenzene-1,3-dicarboxylate (PubChem CID 142296762) has the molecular formula C30H21ClN2O4 and a molecular weight of 508.96 g/mol. Its IUPAC name is 3-O-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl] 1-O-(6-phenyl-3-pyridinyl) 5-chlorobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl] 1-O-(6-phenyl-3-pyridinyl) 5-chlorobenzene-1,3-dicarboxylate
PubChem CID142296762
Molecular FormulaC30H21ClN2O4
Molecular Weight508.96 g/mol
Exact Mass508.12
IUPAC Name3-O-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl] 1-O-(6-phenyl-3-pyridinyl) 5-chlorobenzene-1,3-dicarboxylate
SMILESC=C/C=C(\C=C)c1ccc(OC(=O)c2cc(Cl)cc(C(=O)Oc3ccc(-c4ccccc4)nc3)c2)cn1
InChIInChI=1S/C30H21ClN2O4/c1-3-8-20(4-2)27-13-11-25(18-32-27)36-29(34)22-15-23(17-24(31)16-22)30(35)37-26-12-14-28(33-19-26)21-9-6-5-7-10-21/h3-19H,1-2H2/b20-8+
InChIKeyAJBZPTCFCAPJCZ-DNTJNYDQSA-N
XLogP6.99
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.96
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl] 1-O-(6-phenyl-3-pyridinyl) 5-chlorobenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl] 1-O-(6-phenyl-3-pyridinyl) 5-chlorobenzene-1,3-dicarboxylate (CID 142296762) is 3-O-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl] 1-O-(6-phenyl-3-pyridinyl) 5-chlorobenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl] 1-O-(6-phenyl-3-pyridinyl) 5-chlorobenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl] 1-O-(6-phenyl-3-pyridinyl) 5-chlorobenzene-1,3-dicarboxylate is C=C/C=C(\C=C)c1ccc(OC(=O)c2cc(Cl)cc(C(=O)Oc3ccc(-c4ccccc4)nc3)c2)cn1.
What is the InChIKey of 3-O-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl] 1-O-(6-phenyl-3-pyridinyl) 5-chlorobenzene-1,3-dicarboxylate?
The InChIKey is AJBZPTCFCAPJCZ-DNTJNYDQSA-N. The full InChI is InChI=1S/C30H21ClN2O4/c1-3-8-20(4-2)27-13-11-25(18-32-27)36-29(34)22-15-23(17-24(31)16-22)30(35)37-26-12-14-28(33-19-26)21-9-6-5-7-10-21/h3-19H,1-2H2/b20-8+.
What are the key properties of 3-O-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl] 1-O-(6-phenyl-3-pyridinyl) 5-chlorobenzene-1,3-dicarboxylate?
3-O-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl] 1-O-(6-phenyl-3-pyridinyl) 5-chlorobenzene-1,3-dicarboxylate has a molecular weight of 508.96 g/mol, XLogP of 6.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl] 1-O-(6-phenyl-3-pyridinyl) 5-chlorobenzene-1,3-dicarboxylate is sourced from PubChem (CID 142296762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).