3-[2-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-pyridinyl]prop-2-enyl]benzaldehyde

C22H21NO — CID 142200146

IUPAC3-[2-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-pyridinyl]prop-2-enyl]benzaldehyde
SMILESC=C(Cc1cccc(C=O)c1)c1ccc(C(=C)/C=C\C=C/C)nc1
InChIInChI=1S/C22H21NO/c1-4-5-6-8-17(2)22-12-11-21(15-23-22)18(3)13-19-9-7-10-20(14-19)16-24/h4-12,14-16H,2-3,13H2,1H3/b5-4-,8-6-
InChIKeyVIMSOEVLLRIVNO-NADLECRISA-N
MW315.42 g/mol
LogP5.30
Rot. Bonds7

About 3-[2-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-pyridinyl]prop-2-enyl]benzaldehyde

3-[2-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-pyridinyl]prop-2-enyl]benzaldehyde (PubChem CID 142200146) has the molecular formula C22H21NO and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-[2-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-pyridinyl]prop-2-enyl]benzaldehyde.

Molecular Properties

Compound Name3-[2-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-pyridinyl]prop-2-enyl]benzaldehyde
PubChem CID142200146
Molecular FormulaC22H21NO
Molecular Weight315.42 g/mol
Exact Mass315.16
IUPAC Name3-[2-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-pyridinyl]prop-2-enyl]benzaldehyde
SMILESC=C(Cc1cccc(C=O)c1)c1ccc(C(=C)/C=C\C=C/C)nc1
InChIInChI=1S/C22H21NO/c1-4-5-6-8-17(2)22-12-11-21(15-23-22)18(3)13-19-9-7-10-20(14-19)16-24/h4-12,14-16H,2-3,13H2,1H3/b5-4-,8-6-
InChIKeyVIMSOEVLLRIVNO-NADLECRISA-N
XLogP5.30
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.42
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-pyridinyl]prop-2-enyl]benzaldehyde?
The IUPAC name of 3-[2-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-pyridinyl]prop-2-enyl]benzaldehyde (CID 142200146) is 3-[2-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-pyridinyl]prop-2-enyl]benzaldehyde.
What is the SMILES notation for 3-[2-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-pyridinyl]prop-2-enyl]benzaldehyde?
The canonical SMILES for 3-[2-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-pyridinyl]prop-2-enyl]benzaldehyde is C=C(Cc1cccc(C=O)c1)c1ccc(C(=C)/C=C\C=C/C)nc1.
What is the InChIKey of 3-[2-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-pyridinyl]prop-2-enyl]benzaldehyde?
The InChIKey is VIMSOEVLLRIVNO-NADLECRISA-N. The full InChI is InChI=1S/C22H21NO/c1-4-5-6-8-17(2)22-12-11-21(15-23-22)18(3)13-19-9-7-10-20(14-19)16-24/h4-12,14-16H,2-3,13H2,1H3/b5-4-,8-6-.
What are the key properties of 3-[2-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-pyridinyl]prop-2-enyl]benzaldehyde?
3-[2-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-pyridinyl]prop-2-enyl]benzaldehyde has a molecular weight of 315.42 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-pyridinyl]prop-2-enyl]benzaldehyde is sourced from PubChem (CID 142200146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).