3-[3-(4-butylanilino)propanoyl]chromen-2-one

C22H23NO3 — CID 51063479

IUPAC3-[3-(4-butylanilino)propanoyl]chromen-2-one
SMILESCCCCc1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C22H23NO3/c1-2-3-6-16-9-11-18(12-10-16)23-14-13-20(24)19-15-17-7-4-5-8-21(17)26-22(19)25/h4-5,7-12,15,23H,2-3,6,13-14H2,1H3
InChIKeyFYZXDJBVKBXHDM-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.82
Rot. Bonds8

About 3-[3-(4-butylanilino)propanoyl]chromen-2-one

3-[3-(4-butylanilino)propanoyl]chromen-2-one (PubChem CID 51063479) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[3-(4-butylanilino)propanoyl]chromen-2-one.

Molecular Properties

Compound Name3-[3-(4-butylanilino)propanoyl]chromen-2-one
PubChem CID51063479
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name3-[3-(4-butylanilino)propanoyl]chromen-2-one
SMILESCCCCc1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C22H23NO3/c1-2-3-6-16-9-11-18(12-10-16)23-14-13-20(24)19-15-17-7-4-5-8-21(17)26-22(19)25/h4-5,7-12,15,23H,2-3,6,13-14H2,1H3
InChIKeyFYZXDJBVKBXHDM-UHFFFAOYSA-N
XLogP4.82
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.82
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

ethyl 2-[4-[[3-oxo-3-(2-oxochromen-3-yl)propyl]amino]phenyl]acetate
CID 51063480
ethane;hexane;propane;3-propanoylchromen-2-one
CID 142053416
N-(4-butylphenyl)-6-methyl-2-oxochromene-3-carboxamide
CID 100794539
N-[4-(2-hydroxyethyl)phenyl]-2-oxochromene-3-carboxamide
CID 23658676
N-(4-butylphenyl)-7-ethoxy-2-oxochromene-3-carboxamide
CID 5262639
N-[2-(4-fluorophenyl)ethyl]-2-oxochromene-3-carboxamide
CID 1244317
N-[[4-(butylcarbamoyl)phenyl]methyl]-2-oxochromene-3-carboxamide
CID 86986297
N-(4-butylphenyl)-2-oxo-7-propoxychromene-3-carboxamide
CID 5263305
[2-oxo-2-(4-propylphenyl)ethyl] 2-oxochromene-3-carboxylate
CID 7785455
S-butyl 2-oxochromene-3-carbothioate
CID 90645396
N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-2-oxochromene-3-carboxamide
CID 19212567
N-[4-(hydroxymethyl)phenyl]-2-oxochromene-3-carboxamide
CID 23661443

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-butylanilino)propanoyl]chromen-2-one?
The IUPAC name of 3-[3-(4-butylanilino)propanoyl]chromen-2-one (CID 51063479) is 3-[3-(4-butylanilino)propanoyl]chromen-2-one.
What is the SMILES notation for 3-[3-(4-butylanilino)propanoyl]chromen-2-one?
The canonical SMILES for 3-[3-(4-butylanilino)propanoyl]chromen-2-one is CCCCc1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of 3-[3-(4-butylanilino)propanoyl]chromen-2-one?
The InChIKey is FYZXDJBVKBXHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-2-3-6-16-9-11-18(12-10-16)23-14-13-20(24)19-15-17-7-4-5-8-21(17)26-22(19)25/h4-5,7-12,15,23H,2-3,6,13-14H2,1H3.
What are the key properties of 3-[3-(4-butylanilino)propanoyl]chromen-2-one?
3-[3-(4-butylanilino)propanoyl]chromen-2-one has a molecular weight of 349.43 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-butylanilino)propanoyl]chromen-2-one is sourced from PubChem (CID 51063479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).