N-tert-butyl-2-oxo-7-propoxychromene-3-carboxamide

C17H21NO4 — CID 5263306

IUPACN-tert-butyl-2-oxo-7-propoxychromene-3-carboxamide
SMILESCCCOc1ccc2cc(C(=O)NC(C)(C)C)c(=O)oc2c1
InChIInChI=1S/C17H21NO4/c1-5-8-21-12-7-6-11-9-13(15(19)18-17(2,3)4)16(20)22-14(11)10-12/h6-7,9-10H,5,8H2,1-4H3,(H,18,19)
InChIKeyJIOIMMJEKQOCGO-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.11
Rot. Bonds4

About N-tert-butyl-2-oxo-7-propoxychromene-3-carboxamide

N-tert-butyl-2-oxo-7-propoxychromene-3-carboxamide (PubChem CID 5263306) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is N-tert-butyl-2-oxo-7-propoxychromene-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-oxo-7-propoxychromene-3-carboxamide
PubChem CID5263306
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC NameN-tert-butyl-2-oxo-7-propoxychromene-3-carboxamide
SMILESCCCOc1ccc2cc(C(=O)NC(C)(C)C)c(=O)oc2c1
InChIInChI=1S/C17H21NO4/c1-5-8-21-12-7-6-11-9-13(15(19)18-17(2,3)4)16(20)22-14(11)10-12/h6-7,9-10H,5,8H2,1-4H3,(H,18,19)
InChIKeyJIOIMMJEKQOCGO-UHFFFAOYSA-N
XLogP3.11
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-tert-butyl-2-oxo-7-propoxychromene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(2-oxo-7-propoxychromene-3-carbonyl)pyridine-4-carbohydrazide
CID 5263838
N-(2,4-dimethylphenyl)-2-oxo-7-propoxychromene-3-carboxamide
CID 5263540
3-acetyl-7-butoxychromen-2-one
CID 166072598
N-(2,4-dimethoxyphenyl)-2-oxo-7-propoxychromene-3-carboxamide
CID 5263537
N-(4-butylphenyl)-2-oxo-7-propoxychromene-3-carboxamide
CID 5263305
N-(furan-2-ylmethyl)-2-oxo-7-propoxychromene-3-carboxamide
CID 5263602
N-(2-methoxy-5-methylphenyl)-2-oxo-7-propoxychromene-3-carboxamide
CID 5263313
7-octoxy-2-oxochromene-3-carboxylic acid
CID 21182395
N-tert-butyl-2-oxochromene-3-carboxamide
CID 2798381
N-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-7-propoxychromene-3-carboxamide
CID 5263934
2-oxo-N-(4-propoxyphenyl)chromene-3-carboxamide
CID 110493370
7-ethoxy-3-(7-ethoxy-2-oxochromene-3-carbonyl)chromen-2-one
CID 139788868

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-oxo-7-propoxychromene-3-carboxamide?
The IUPAC name of N-tert-butyl-2-oxo-7-propoxychromene-3-carboxamide (CID 5263306) is N-tert-butyl-2-oxo-7-propoxychromene-3-carboxamide.
What is the SMILES notation for N-tert-butyl-2-oxo-7-propoxychromene-3-carboxamide?
The canonical SMILES for N-tert-butyl-2-oxo-7-propoxychromene-3-carboxamide is CCCOc1ccc2cc(C(=O)NC(C)(C)C)c(=O)oc2c1.
What is the InChIKey of N-tert-butyl-2-oxo-7-propoxychromene-3-carboxamide?
The InChIKey is JIOIMMJEKQOCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-5-8-21-12-7-6-11-9-13(15(19)18-17(2,3)4)16(20)22-14(11)10-12/h6-7,9-10H,5,8H2,1-4H3,(H,18,19).
What are the key properties of N-tert-butyl-2-oxo-7-propoxychromene-3-carboxamide?
N-tert-butyl-2-oxo-7-propoxychromene-3-carboxamide has a molecular weight of 303.36 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-oxo-7-propoxychromene-3-carboxamide is sourced from PubChem (CID 5263306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).