4-[[(3S,8E)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]benzaldehyde

C24H25NO4 — CID 23760371

IUPAC4-[[(3S,8E)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]benzaldehyde
SMILESO=Cc1ccc(CN2C(=O)CC/C=C/CCC(=O)OC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C24H25NO4/c26-17-20-14-12-19(13-15-20)16-25-22(21-8-4-3-5-9-21)18-29-24(28)11-7-2-1-6-10-23(25)27/h1-5,8-9,12-15,17,22H,6-7,10-11,16,18H2/b2-1+/t22-/m1/s1
InChIKeyULHNJXRODSMKIQ-RDUCDJESSA-N
MW391.47 g/mol
LogP4.24
Rot. Bonds4

About 4-[[(3S,8E)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]benzaldehyde

4-[[(3S,8E)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]benzaldehyde (PubChem CID 23760371) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 4-[[(3S,8E)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]benzaldehyde.

Molecular Properties

Compound Name4-[[(3S,8E)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]benzaldehyde
PubChem CID23760371
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name4-[[(3S,8E)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]benzaldehyde
SMILESO=Cc1ccc(CN2C(=O)CC/C=C/CCC(=O)OC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C24H25NO4/c26-17-20-14-12-19(13-15-20)16-25-22(21-8-4-3-5-9-21)18-29-24(28)11-7-2-1-6-10-23(25)27/h1-5,8-9,12-15,17,22H,6-7,10-11,16,18H2/b2-1+/t22-/m1/s1
InChIKeyULHNJXRODSMKIQ-RDUCDJESSA-N
XLogP4.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,8E)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]benzaldehyde?
The IUPAC name of 4-[[(3S,8E)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]benzaldehyde (CID 23760371) is 4-[[(3S,8E)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]benzaldehyde.
What is the SMILES notation for 4-[[(3S,8E)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]benzaldehyde?
The canonical SMILES for 4-[[(3S,8E)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]benzaldehyde is O=Cc1ccc(CN2C(=O)CC/C=C/CCC(=O)OC[C@@H]2c2ccccc2)cc1.
What is the InChIKey of 4-[[(3S,8E)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]benzaldehyde?
The InChIKey is ULHNJXRODSMKIQ-RDUCDJESSA-N. The full InChI is InChI=1S/C24H25NO4/c26-17-20-14-12-19(13-15-20)16-25-22(21-8-4-3-5-9-21)18-29-24(28)11-7-2-1-6-10-23(25)27/h1-5,8-9,12-15,17,22H,6-7,10-11,16,18H2/b2-1+/t22-/m1/s1.
What are the key properties of 4-[[(3S,8E)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]benzaldehyde?
4-[[(3S,8E)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]benzaldehyde has a molecular weight of 391.47 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,8E)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]benzaldehyde is sourced from PubChem (CID 23760371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).