N-(4-butylphenyl)-2-oxo-7-propoxychromene-3-carboxamide

C23H25NO4 — CID 5263305

IUPACN-(4-butylphenyl)-2-oxo-7-propoxychromene-3-carboxamide
SMILESCCCCc1ccc(NC(=O)c2cc3ccc(OCCC)cc3oc2=O)cc1
InChIInChI=1S/C23H25NO4/c1-3-5-6-16-7-10-18(11-8-16)24-22(25)20-14-17-9-12-19(27-13-4-2)15-21(17)28-23(20)26/h7-12,14-15H,3-6,13H2,1-2H3,(H,24,25)
InChIKeyCTFCYZPNEGVZHS-UHFFFAOYSA-N
MW379.46 g/mol
LogP5.18
Rot. Bonds8

About N-(4-butylphenyl)-2-oxo-7-propoxychromene-3-carboxamide

N-(4-butylphenyl)-2-oxo-7-propoxychromene-3-carboxamide (PubChem CID 5263305) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-oxo-7-propoxychromene-3-carboxamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-oxo-7-propoxychromene-3-carboxamide
PubChem CID5263305
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC NameN-(4-butylphenyl)-2-oxo-7-propoxychromene-3-carboxamide
SMILESCCCCc1ccc(NC(=O)c2cc3ccc(OCCC)cc3oc2=O)cc1
InChIInChI=1S/C23H25NO4/c1-3-5-6-16-7-10-18(11-8-16)24-22(25)20-14-17-9-12-19(27-13-4-2)15-21(17)28-23(20)26/h7-12,14-15H,3-6,13H2,1-2H3,(H,24,25)
InChIKeyCTFCYZPNEGVZHS-UHFFFAOYSA-N
XLogP5.18
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butylphenyl)-7-ethoxy-2-oxochromene-3-carboxamide
CID 5262639
7-ethoxy-N-(4-ethylphenyl)-2-oxochromene-3-carboxamide
CID 5262694
2-oxo-N-(4-propoxyphenyl)chromene-3-carboxamide
CID 110493370
7-(diethylamino)-2-oxo-N-(4-propoxyphenyl)chromene-3-carboxamide
CID 2968471
3-acetyl-7-butoxychromen-2-one
CID 166072598
N-(4-butylphenyl)-6-methyl-2-oxochromene-3-carboxamide
CID 100794539
N-tert-butyl-2-oxo-7-propoxychromene-3-carboxamide
CID 5263306
N-(2,4-dimethylphenyl)-2-oxo-7-propoxychromene-3-carboxamide
CID 5263540
N-(2,4-dimethoxyphenyl)-2-oxo-7-propoxychromene-3-carboxamide
CID 5263537
7-ethoxy-2-oxo-N-(4-phenyldiazenylphenyl)chromene-3-carboxamide
CID 5262935
N-(2-methoxy-5-methylphenyl)-2-oxo-7-propoxychromene-3-carboxamide
CID 5263313
7-[(4-ethenylphenyl)methoxy]-N-[4-(2-hydroxyethyl)phenyl]-2-oxochromene-3-carboxamide
CID 101461531

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-oxo-7-propoxychromene-3-carboxamide?
The IUPAC name of N-(4-butylphenyl)-2-oxo-7-propoxychromene-3-carboxamide (CID 5263305) is N-(4-butylphenyl)-2-oxo-7-propoxychromene-3-carboxamide.
What is the SMILES notation for N-(4-butylphenyl)-2-oxo-7-propoxychromene-3-carboxamide?
The canonical SMILES for N-(4-butylphenyl)-2-oxo-7-propoxychromene-3-carboxamide is CCCCc1ccc(NC(=O)c2cc3ccc(OCCC)cc3oc2=O)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-oxo-7-propoxychromene-3-carboxamide?
The InChIKey is CTFCYZPNEGVZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-3-5-6-16-7-10-18(11-8-16)24-22(25)20-14-17-9-12-19(27-13-4-2)15-21(17)28-23(20)26/h7-12,14-15H,3-6,13H2,1-2H3,(H,24,25).
What are the key properties of N-(4-butylphenyl)-2-oxo-7-propoxychromene-3-carboxamide?
N-(4-butylphenyl)-2-oxo-7-propoxychromene-3-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-oxo-7-propoxychromene-3-carboxamide is sourced from PubChem (CID 5263305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).