N-butyl-2-(2-hydroxyphenyl)-3-oxo-1,2,2a,8b-tetrahydrocyclobuta[c]chromene-1-carboxamide

C22H23NO4 — CID 15447488

IUPACN-butyl-2-(2-hydroxyphenyl)-3-oxo-1,2,2a,8b-tetrahydrocyclobuta[c]chromene-1-carboxamide
SMILESCCCCNC(=O)C1C(c2ccccc2O)C2C(=O)Oc3ccccc3C12
InChIInChI=1S/C22H23NO4/c1-2-3-12-23-21(25)19-17(13-8-4-6-10-15(13)24)20-18(19)14-9-5-7-11-16(14)27-22(20)26/h4-11,17-20,24H,2-3,12H2,1H3,(H,23,25)
InChIKeyLQSSZQQCFTUNFS-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.34
Rot. Bonds5

About N-butyl-2-(2-hydroxyphenyl)-3-oxo-1,2,2a,8b-tetrahydrocyclobuta[c]chromene-1-carboxamide

N-butyl-2-(2-hydroxyphenyl)-3-oxo-1,2,2a,8b-tetrahydrocyclobuta[c]chromene-1-carboxamide (PubChem CID 15447488) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-butyl-2-(2-hydroxyphenyl)-3-oxo-1,2,2a,8b-tetrahydrocyclobuta[c]chromene-1-carboxamide.

Molecular Properties

Compound NameN-butyl-2-(2-hydroxyphenyl)-3-oxo-1,2,2a,8b-tetrahydrocyclobuta[c]chromene-1-carboxamide
PubChem CID15447488
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC NameN-butyl-2-(2-hydroxyphenyl)-3-oxo-1,2,2a,8b-tetrahydrocyclobuta[c]chromene-1-carboxamide
SMILESCCCCNC(=O)C1C(c2ccccc2O)C2C(=O)Oc3ccccc3C12
InChIInChI=1S/C22H23NO4/c1-2-3-12-23-21(25)19-17(13-8-4-6-10-15(13)24)20-18(19)14-9-5-7-11-16(14)27-22(20)26/h4-11,17-20,24H,2-3,12H2,1H3,(H,23,25)
InChIKeyLQSSZQQCFTUNFS-UHFFFAOYSA-N
XLogP3.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(2-hydroxyphenyl)-3-oxo-1,2,2a,8b-tetrahydrocyclobuta[c]chromene-1-carboxamide?
The IUPAC name of N-butyl-2-(2-hydroxyphenyl)-3-oxo-1,2,2a,8b-tetrahydrocyclobuta[c]chromene-1-carboxamide (CID 15447488) is N-butyl-2-(2-hydroxyphenyl)-3-oxo-1,2,2a,8b-tetrahydrocyclobuta[c]chromene-1-carboxamide.
What is the SMILES notation for N-butyl-2-(2-hydroxyphenyl)-3-oxo-1,2,2a,8b-tetrahydrocyclobuta[c]chromene-1-carboxamide?
The canonical SMILES for N-butyl-2-(2-hydroxyphenyl)-3-oxo-1,2,2a,8b-tetrahydrocyclobuta[c]chromene-1-carboxamide is CCCCNC(=O)C1C(c2ccccc2O)C2C(=O)Oc3ccccc3C12.
What is the InChIKey of N-butyl-2-(2-hydroxyphenyl)-3-oxo-1,2,2a,8b-tetrahydrocyclobuta[c]chromene-1-carboxamide?
The InChIKey is LQSSZQQCFTUNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-2-3-12-23-21(25)19-17(13-8-4-6-10-15(13)24)20-18(19)14-9-5-7-11-16(14)27-22(20)26/h4-11,17-20,24H,2-3,12H2,1H3,(H,23,25).
What are the key properties of N-butyl-2-(2-hydroxyphenyl)-3-oxo-1,2,2a,8b-tetrahydrocyclobuta[c]chromene-1-carboxamide?
N-butyl-2-(2-hydroxyphenyl)-3-oxo-1,2,2a,8b-tetrahydrocyclobuta[c]chromene-1-carboxamide has a molecular weight of 365.43 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(2-hydroxyphenyl)-3-oxo-1,2,2a,8b-tetrahydrocyclobuta[c]chromene-1-carboxamide is sourced from PubChem (CID 15447488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).