7-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethoxy]-6-chloro-4-methylchromen-2-one

C22H21ClO4 — CID 7468909

IUPAC7-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethoxy]-6-chloro-4-methylchromen-2-one
SMILESCC[C@H](C)c1ccc(C(=O)COc2cc3oc(=O)cc(C)c3cc2Cl)cc1
InChIInChI=1S/C22H21ClO4/c1-4-13(2)15-5-7-16(8-6-15)19(24)12-26-21-11-20-17(10-18(21)23)14(3)9-22(25)27-20/h5-11,13H,4,12H2,1-3H3/t13-/m0/s1
InChIKeySKHMIKCJTWHYBX-ZDUSSCGKSA-N
MW384.86 g/mol
LogP5.53
Rot. Bonds6

About 7-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethoxy]-6-chloro-4-methylchromen-2-one

7-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethoxy]-6-chloro-4-methylchromen-2-one (PubChem CID 7468909) has the molecular formula C22H21ClO4 and a molecular weight of 384.86 g/mol. Its IUPAC name is 7-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethoxy]-6-chloro-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethoxy]-6-chloro-4-methylchromen-2-one
PubChem CID7468909
Molecular FormulaC22H21ClO4
Molecular Weight384.86 g/mol
Exact Mass384.11
IUPAC Name7-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethoxy]-6-chloro-4-methylchromen-2-one
SMILESCC[C@H](C)c1ccc(C(=O)COc2cc3oc(=O)cc(C)c3cc2Cl)cc1
InChIInChI=1S/C22H21ClO4/c1-4-13(2)15-5-7-16(8-6-15)19(24)12-26-21-11-20-17(10-18(21)23)14(3)9-22(25)27-20/h5-11,13H,4,12H2,1-3H3/t13-/m0/s1
InChIKeySKHMIKCJTWHYBX-ZDUSSCGKSA-N
XLogP5.53
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.86
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]phenyl]ethyl]acetamide
CID 9487188
6-chloro-7-[2-(3-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 8676919
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 782909
ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 782904
6-chloro-4-ethyl-7-phenacyloxychromen-2-one
CID 4914995
6-chloro-4-methyl-7-[2-(5-methylthiophen-2-yl)-2-oxoethoxy]chromen-2-one
CID 8505671
6-chloro-7-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethoxy]-4-methylchromen-2-one
CID 4858827
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-propylacetamide
CID 4823145
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(3-methylbutyl)acetamide
CID 4823481
7-chloro-4-methyl-6-(2-oxopropoxy)chromen-2-one
CID 673994
tert-butyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 854694
4-butyl-6-chloro-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one
CID 2254928

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethoxy]-6-chloro-4-methylchromen-2-one?
The IUPAC name of 7-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethoxy]-6-chloro-4-methylchromen-2-one (CID 7468909) is 7-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethoxy]-6-chloro-4-methylchromen-2-one.
What is the SMILES notation for 7-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethoxy]-6-chloro-4-methylchromen-2-one?
The canonical SMILES for 7-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethoxy]-6-chloro-4-methylchromen-2-one is CC[C@H](C)c1ccc(C(=O)COc2cc3oc(=O)cc(C)c3cc2Cl)cc1.
What is the InChIKey of 7-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethoxy]-6-chloro-4-methylchromen-2-one?
The InChIKey is SKHMIKCJTWHYBX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21ClO4/c1-4-13(2)15-5-7-16(8-6-15)19(24)12-26-21-11-20-17(10-18(21)23)14(3)9-22(25)27-20/h5-11,13H,4,12H2,1-3H3/t13-/m0/s1.
What are the key properties of 7-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethoxy]-6-chloro-4-methylchromen-2-one?
7-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethoxy]-6-chloro-4-methylchromen-2-one has a molecular weight of 384.86 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethoxy]-6-chloro-4-methylchromen-2-one is sourced from PubChem (CID 7468909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).