3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde

C29H31ClN4O7 — CID 90402759

IUPAC3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde
SMILESCn1c(=O)n(CCOC2CCCCO2)c(=O)c2c1nc(OCCOc1cccc(C=O)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C29H31ClN4O7/c1-32-26-25(27(36)33(29(32)37)12-14-40-24-7-2-3-13-39-24)34(18-20-8-10-22(30)11-9-20)28(31-26)41-16-15-38-23-6-4-5-21(17-23)19-35/h4-6,8-11,17,19,24H,2-3,7,12-16,18H2,1H3
InChIKeyDNSILHNTEMKCOB-UHFFFAOYSA-N
MW583.04 g/mol
LogP3.41
Rot. Bonds12

About 3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde

3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde (PubChem CID 90402759) has the molecular formula C29H31ClN4O7 and a molecular weight of 583.04 g/mol. Its IUPAC name is 3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde.

Molecular Properties

Compound Name3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde
PubChem CID90402759
Molecular FormulaC29H31ClN4O7
Molecular Weight583.04 g/mol
Exact Mass582.19
IUPAC Name3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde
SMILESCn1c(=O)n(CCOC2CCCCO2)c(=O)c2c1nc(OCCOc1cccc(C=O)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C29H31ClN4O7/c1-32-26-25(27(36)33(29(32)37)12-14-40-24-7-2-3-13-39-24)34(18-20-8-10-22(30)11-9-20)28(31-26)41-16-15-38-23-6-4-5-21(17-23)19-35/h4-6,8-11,17,19,24H,2-3,7,12-16,18H2,1H3
InChIKeyDNSILHNTEMKCOB-UHFFFAOYSA-N
XLogP3.41
TPSA115.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.04
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde?
The IUPAC name of 3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde (CID 90402759) is 3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde.
What is the SMILES notation for 3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde?
The canonical SMILES for 3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde is Cn1c(=O)n(CCOC2CCCCO2)c(=O)c2c1nc(OCCOc1cccc(C=O)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde?
The InChIKey is DNSILHNTEMKCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O7/c1-32-26-25(27(36)33(29(32)37)12-14-40-24-7-2-3-13-39-24)34(18-20-8-10-22(30)11-9-20)28(31-26)41-16-15-38-23-6-4-5-21(17-23)19-35/h4-6,8-11,17,19,24H,2-3,7,12-16,18H2,1H3.
What are the key properties of 3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde?
3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde has a molecular weight of 583.04 g/mol, XLogP of 3.41, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde is sourced from PubChem (CID 90402759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).