4-(2-oxo-6,7-dipropoxychromene-3-carbonyl)benzonitrile

C23H21NO5 — CID 87584205

IUPAC4-(2-oxo-6,7-dipropoxychromene-3-carbonyl)benzonitrile
SMILESCCCOc1cc2cc(C(=O)c3ccc(C#N)cc3)c(=O)oc2cc1OCCC
InChIInChI=1S/C23H21NO5/c1-3-9-27-20-12-17-11-18(22(25)16-7-5-15(14-24)6-8-16)23(26)29-19(17)13-21(20)28-10-4-2/h5-8,11-13H,3-4,9-10H2,1-2H3
InChIKeyAUALRNGGKKMWCJ-UHFFFAOYSA-N
MW391.42 g/mol
LogP4.47
Rot. Bonds8

About 4-(2-oxo-6,7-dipropoxychromene-3-carbonyl)benzonitrile

4-(2-oxo-6,7-dipropoxychromene-3-carbonyl)benzonitrile (PubChem CID 87584205) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is 4-(2-oxo-6,7-dipropoxychromene-3-carbonyl)benzonitrile.

Molecular Properties

Compound Name4-(2-oxo-6,7-dipropoxychromene-3-carbonyl)benzonitrile
PubChem CID87584205
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name4-(2-oxo-6,7-dipropoxychromene-3-carbonyl)benzonitrile
SMILESCCCOc1cc2cc(C(=O)c3ccc(C#N)cc3)c(=O)oc2cc1OCCC
InChIInChI=1S/C23H21NO5/c1-3-9-27-20-12-17-11-18(22(25)16-7-5-15(14-24)6-8-16)23(26)29-19(17)13-21(20)28-10-4-2/h5-8,11-13H,3-4,9-10H2,1-2H3
InChIKeyAUALRNGGKKMWCJ-UHFFFAOYSA-N
XLogP4.47
TPSA89.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-6,7-dipropoxychromene-3-carbonyl)benzonitrile?
The IUPAC name of 4-(2-oxo-6,7-dipropoxychromene-3-carbonyl)benzonitrile (CID 87584205) is 4-(2-oxo-6,7-dipropoxychromene-3-carbonyl)benzonitrile.
What is the SMILES notation for 4-(2-oxo-6,7-dipropoxychromene-3-carbonyl)benzonitrile?
The canonical SMILES for 4-(2-oxo-6,7-dipropoxychromene-3-carbonyl)benzonitrile is CCCOc1cc2cc(C(=O)c3ccc(C#N)cc3)c(=O)oc2cc1OCCC.
What is the InChIKey of 4-(2-oxo-6,7-dipropoxychromene-3-carbonyl)benzonitrile?
The InChIKey is AUALRNGGKKMWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c1-3-9-27-20-12-17-11-18(22(25)16-7-5-15(14-24)6-8-16)23(26)29-19(17)13-21(20)28-10-4-2/h5-8,11-13H,3-4,9-10H2,1-2H3.
What are the key properties of 4-(2-oxo-6,7-dipropoxychromene-3-carbonyl)benzonitrile?
4-(2-oxo-6,7-dipropoxychromene-3-carbonyl)benzonitrile has a molecular weight of 391.42 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-6,7-dipropoxychromene-3-carbonyl)benzonitrile is sourced from PubChem (CID 87584205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).