4-butyl-6-chloro-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one

C22H21ClO4 — CID 2173891

IUPAC4-butyl-6-chloro-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one
SMILESCCCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)c3ccccc3)c(Cl)cc12
InChIInChI=1S/C22H21ClO4/c1-3-4-8-16-11-21(24)27-19-13-20(18(23)12-17(16)19)26-14(2)22(25)15-9-6-5-7-10-15/h5-7,9-14H,3-4,8H2,1-2H3/t14-/m0/s1
InChIKeyVSOJOCVYTXEVSV-AWEZNQCLSA-N
MW384.86 g/mol
LogP5.44
Rot. Bonds7

About 4-butyl-6-chloro-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one

4-butyl-6-chloro-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one (PubChem CID 2173891) has the molecular formula C22H21ClO4 and a molecular weight of 384.86 g/mol. Its IUPAC name is 4-butyl-6-chloro-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one.

Molecular Properties

Compound Name4-butyl-6-chloro-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one
PubChem CID2173891
Molecular FormulaC22H21ClO4
Molecular Weight384.86 g/mol
Exact Mass384.11
IUPAC Name4-butyl-6-chloro-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one
SMILESCCCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)c3ccccc3)c(Cl)cc12
InChIInChI=1S/C22H21ClO4/c1-3-4-8-16-11-21(24)27-19-13-20(18(23)12-17(16)19)26-14(2)22(25)15-9-6-5-7-10-15/h5-7,9-14H,3-4,8H2,1-2H3/t14-/m0/s1
InChIKeyVSOJOCVYTXEVSV-AWEZNQCLSA-N
XLogP5.44
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.86
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-butyl-6-chloro-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one 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

(2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid
CID 938033
(2S)-2-(4-butyl-6-chloro-2-oxochromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide
CID 7632762
4-butyl-6-chloro-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one
CID 2254928
6-chloro-4-ethyl-7-[(1R)-1-phenylethoxy]chromen-2-one
CID 7375637
6-chloro-4-ethyl-7-(1-phenylethoxy)chromen-2-one
CID 2917581
6-chloro-4-ethyl-7-phenacyloxychromen-2-one
CID 4914995
(4-butyl-6-chloro-2-oxochromen-7-yl) 6-(phenylmethoxycarbonylamino)hexanoate
CID 3501039
(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 3447835
7-butoxy-6-chloro-4-propylchromen-2-one
CID 2222811
(2S)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxy-N-(3-morpholin-4-ylpropyl)propanamide
CID 29034234
4-butyl-6-chloro-7-[(2,5-dimethylphenyl)methoxy]chromen-2-one
CID 23969072
7-[(4-bromophenyl)methoxy]-4-butyl-6-chlorochromen-2-one
CID 23826738

Frequently Asked Questions

What is the IUPAC name of 4-butyl-6-chloro-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one?
The IUPAC name of 4-butyl-6-chloro-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one (CID 2173891) is 4-butyl-6-chloro-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one.
What is the SMILES notation for 4-butyl-6-chloro-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one?
The canonical SMILES for 4-butyl-6-chloro-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one is CCCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)c3ccccc3)c(Cl)cc12.
What is the InChIKey of 4-butyl-6-chloro-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one?
The InChIKey is VSOJOCVYTXEVSV-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21ClO4/c1-3-4-8-16-11-21(24)27-19-13-20(18(23)12-17(16)19)26-14(2)22(25)15-9-6-5-7-10-15/h5-7,9-14H,3-4,8H2,1-2H3/t14-/m0/s1.
What are the key properties of 4-butyl-6-chloro-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one?
4-butyl-6-chloro-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one has a molecular weight of 384.86 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6-chloro-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one is sourced from PubChem (CID 2173891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).