3-chloro-4-[[(1R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde

C29H30ClN3O4 — CID 175156833

About 3-chloro-4-[[(1R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde

3-chloro-4-[[(1R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde (PubChem CID 175156833) has the molecular formula C29H30ClN3O4 and a molecular weight of 520.03 g/mol. Its IUPAC name is 3-chloro-4-[[(1R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde.

Molecular Properties

• Compound Name: 3-chloro-4-[[(1R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde
• PubChem CID: 175156833
• Molecular Formula: C29H30ClN3O4
• Molecular Weight: 520.03 g/mol
• Exact Mass: 519.19
• IUPAC Name: 3-chloro-4-[[(1R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde
• SMILES: CC1(C)C(c2ccccc2)=CC=C[C@@]1(COc1ccc(C=O)cc1Cl)c1nnc(CN2CCC(O)C2)o1
• InChI: InChI=1S/C29H30ClN3O4/c1-28(2)23(21-7-4-3-5-8-21)9-6-13-29(28,19-36-25-11-10-20(18-34)15-24(25)30)27-32-31-26(37-27)17-33-14-12-22(35)16-33/h3-11,13,15,18,22,35H,12,14,16-17,19H2,1-2H3/t22?,29-/m1/s1
• InChIKey: SIUCPEMFIUMNOH-OLVCOQPYSA-N
• XLogP: 5.10
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.03
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[(1R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde?

The IUPAC name of 3-chloro-4-[[(1R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde (CID 175156833) is 3-chloro-4-[[(1R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde.

What is the SMILES notation for 3-chloro-4-[[(1R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde?

The canonical SMILES for 3-chloro-4-[[(1R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde is CC1(C)C(c2ccccc2)=CC=C[C@@]1(COc1ccc(C=O)cc1Cl)c1nnc(CN2CCC(O)C2)o1.

What is the InChIKey of 3-chloro-4-[[(1R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde?

The InChIKey is SIUCPEMFIUMNOH-OLVCOQPYSA-N. The full InChI is InChI=1S/C29H30ClN3O4/c1-28(2)23(21-7-4-3-5-8-21)9-6-13-29(28,19-36-25-11-10-20(18-34)15-24(25)30)27-32-31-26(37-27)17-33-14-12-22(35)16-33/h3-11,13,15,18,22,35H,12,14,16-17,19H2,1-2H3/t22?,29-/m1/s1.

What are the key properties of 3-chloro-4-[[(1R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde?

3-chloro-4-[[(1R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde has a molecular weight of 520.03 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[[(1R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde is sourced from PubChem (CID 175156833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).