9-chloro-8-(6-oxoheptoxy)chromeno[2,3-d]pyrimidine-2,4-dione

C18H17ClN2O5 — CID 129292775

IUPAC9-chloro-8-(6-oxoheptoxy)chromeno[2,3-d]pyrimidine-2,4-dione
SMILESCC(=O)CCCCCOc1ccc2cc3c(=O)[nH]c(=O)nc-3oc2c1Cl
InChIInChI=1S/C18H17ClN2O5/c1-10(22)5-3-2-4-8-25-13-7-6-11-9-12-16(23)20-18(24)21-17(12)26-15(11)14(13)19/h6-7,9H,2-5,8H2,1H3,(H,20,23,24)
InChIKeyPFJVBPDCDRIOMX-UHFFFAOYSA-N
MW376.80 g/mol
LogP3.16
Rot. Bonds7

About 9-chloro-8-(6-oxoheptoxy)chromeno[2,3-d]pyrimidine-2,4-dione

9-chloro-8-(6-oxoheptoxy)chromeno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129292775) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is 9-chloro-8-(6-oxoheptoxy)chromeno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-chloro-8-(6-oxoheptoxy)chromeno[2,3-d]pyrimidine-2,4-dione
PubChem CID129292775
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Name9-chloro-8-(6-oxoheptoxy)chromeno[2,3-d]pyrimidine-2,4-dione
SMILESCC(=O)CCCCCOc1ccc2cc3c(=O)[nH]c(=O)nc-3oc2c1Cl
InChIInChI=1S/C18H17ClN2O5/c1-10(22)5-3-2-4-8-25-13-7-6-11-9-12-16(23)20-18(24)21-17(12)26-15(11)14(13)19/h6-7,9H,2-5,8H2,1H3,(H,20,23,24)
InChIKeyPFJVBPDCDRIOMX-UHFFFAOYSA-N
XLogP3.16
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-Butyl-7-chloro-8-ethoxychromeno[2,3-d]pyrimidine-2,4-dione
CID 129279510
7-Chloro-8-(2-methylpropoxy)chromeno[2,3-d]pyrimidine-2,4-dione
CID 129292745
9-Chloro-8-propoxychromeno[2,3-d]pyrimidine-2,4-dione
CID 129292784
9-Chloro-8-(6-hydroxyhexoxy)chromeno[2,3-d]pyrimidine-2,4-dione
CID 129292813
9-Fluoro-8-(4-methylpentoxy)chromeno[2,3-d]pyrimidine-2,4-dione
CID 129292752
9-Fluoro-8-(4-methoxybutoxy)chromeno[2,3-d]pyrimidine-2,4-dione
CID 129292780
7-Fluoro-8-(4-methylpentoxy)chromeno[2,3-d]pyrimidine-2,4-dione
CID 129292782
9-Fluoro-8-[3-(2-methoxyethoxy)propoxy]chromeno[2,3-d]pyrimidine-2,4-dione
CID 129292792
7-Fluoro-8-heptoxychromeno[2,3-d]pyrimidine-2,4-dione
CID 129292798
9-Fluoro-8-heptoxychromeno[2,3-d]pyrimidine-2,4-dione
CID 129292806
9-Fluoro-8-hexoxychromeno[2,3-d]pyrimidine-2,4-dione
CID 129292810
8-Butoxy-9-fluorochromeno[2,3-d]pyrimidine-2,4-dione
CID 129292811

Frequently Asked Questions

What is the IUPAC name of 9-chloro-8-(6-oxoheptoxy)chromeno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 9-chloro-8-(6-oxoheptoxy)chromeno[2,3-d]pyrimidine-2,4-dione (CID 129292775) is 9-chloro-8-(6-oxoheptoxy)chromeno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 9-chloro-8-(6-oxoheptoxy)chromeno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 9-chloro-8-(6-oxoheptoxy)chromeno[2,3-d]pyrimidine-2,4-dione is CC(=O)CCCCCOc1ccc2cc3c(=O)[nH]c(=O)nc-3oc2c1Cl.
What is the InChIKey of 9-chloro-8-(6-oxoheptoxy)chromeno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is PFJVBPDCDRIOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c1-10(22)5-3-2-4-8-25-13-7-6-11-9-12-16(23)20-18(24)21-17(12)26-15(11)14(13)19/h6-7,9H,2-5,8H2,1H3,(H,20,23,24).
What are the key properties of 9-chloro-8-(6-oxoheptoxy)chromeno[2,3-d]pyrimidine-2,4-dione?
9-chloro-8-(6-oxoheptoxy)chromeno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 376.80 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-8-(6-oxoheptoxy)chromeno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129292775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).