2-(4-tert-butylphenyl)-6-chloro-7-methyl-3-(2-morpholin-4-yl-2-oxoethoxy)chromen-4-one

C26H28ClNO5 — CID 21001140

IUPAC2-(4-tert-butylphenyl)-6-chloro-7-methyl-3-(2-morpholin-4-yl-2-oxoethoxy)chromen-4-one
SMILESCc1cc2oc(-c3ccc(C(C)(C)C)cc3)c(OCC(=O)N3CCOCC3)c(=O)c2cc1Cl
InChIInChI=1S/C26H28ClNO5/c1-16-13-21-19(14-20(16)27)23(30)25(32-15-22(29)28-9-11-31-12-10-28)24(33-21)17-5-7-18(8-6-17)26(2,3)4/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyOVLRPQQTECOTRJ-UHFFFAOYSA-N
MW469.97 g/mol
LogP4.96
Rot. Bonds4

About 2-(4-tert-butylphenyl)-6-chloro-7-methyl-3-(2-morpholin-4-yl-2-oxoethoxy)chromen-4-one

2-(4-tert-butylphenyl)-6-chloro-7-methyl-3-(2-morpholin-4-yl-2-oxoethoxy)chromen-4-one (PubChem CID 21001140) has the molecular formula C26H28ClNO5 and a molecular weight of 469.97 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-6-chloro-7-methyl-3-(2-morpholin-4-yl-2-oxoethoxy)chromen-4-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-6-chloro-7-methyl-3-(2-morpholin-4-yl-2-oxoethoxy)chromen-4-one
PubChem CID21001140
Molecular FormulaC26H28ClNO5
Molecular Weight469.97 g/mol
Exact Mass469.17
IUPAC Name2-(4-tert-butylphenyl)-6-chloro-7-methyl-3-(2-morpholin-4-yl-2-oxoethoxy)chromen-4-one
SMILESCc1cc2oc(-c3ccc(C(C)(C)C)cc3)c(OCC(=O)N3CCOCC3)c(=O)c2cc1Cl
InChIInChI=1S/C26H28ClNO5/c1-16-13-21-19(14-20(16)27)23(30)25(32-15-22(29)28-9-11-31-12-10-28)24(33-21)17-5-7-18(8-6-17)26(2,3)4/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyOVLRPQQTECOTRJ-UHFFFAOYSA-N
XLogP4.96
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-tert-butylphenyl)-6,7-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-4-one
CID 20999579
methyl 4-[[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl]oxymethyl]benzoate
CID 21001172
[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl] 3,4-dimethoxybenzoate
CID 21001539
2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxy-N-(3-chloro-2-methylphenyl)acetamide
CID 21001051
6-chloro-3-methoxy-7-methyl-2-(4-methylphenyl)chromen-4-one
CID 7747630
2-(4-tert-butylphenyl)-3-[(3-chlorophenyl)methoxy]-6,7-dimethylchromen-4-one
CID 20999553
3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 28932844
2-(2-bromo-4-tert-butylphenoxy)-1-morpholin-4-ylethanone
CID 2202684
2-(6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl)oxy-N-(4-fluorophenyl)acetamide
CID 21000983
ethyl 4-[[2-[6-chloro-2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxyacetyl]amino]benzoate
CID 21001206
6-chloro-2-(furan-2-yl)-7-methyl-3-(2-oxopropoxy)chromen-4-one
CID 7747752
ethyl (2S)-2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoate
CID 7747648

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-6-chloro-7-methyl-3-(2-morpholin-4-yl-2-oxoethoxy)chromen-4-one?
The IUPAC name of 2-(4-tert-butylphenyl)-6-chloro-7-methyl-3-(2-morpholin-4-yl-2-oxoethoxy)chromen-4-one (CID 21001140) is 2-(4-tert-butylphenyl)-6-chloro-7-methyl-3-(2-morpholin-4-yl-2-oxoethoxy)chromen-4-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-6-chloro-7-methyl-3-(2-morpholin-4-yl-2-oxoethoxy)chromen-4-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-6-chloro-7-methyl-3-(2-morpholin-4-yl-2-oxoethoxy)chromen-4-one is Cc1cc2oc(-c3ccc(C(C)(C)C)cc3)c(OCC(=O)N3CCOCC3)c(=O)c2cc1Cl.
What is the InChIKey of 2-(4-tert-butylphenyl)-6-chloro-7-methyl-3-(2-morpholin-4-yl-2-oxoethoxy)chromen-4-one?
The InChIKey is OVLRPQQTECOTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO5/c1-16-13-21-19(14-20(16)27)23(30)25(32-15-22(29)28-9-11-31-12-10-28)24(33-21)17-5-7-18(8-6-17)26(2,3)4/h5-8,13-14H,9-12,15H2,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)-6-chloro-7-methyl-3-(2-morpholin-4-yl-2-oxoethoxy)chromen-4-one?
2-(4-tert-butylphenyl)-6-chloro-7-methyl-3-(2-morpholin-4-yl-2-oxoethoxy)chromen-4-one has a molecular weight of 469.97 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-6-chloro-7-methyl-3-(2-morpholin-4-yl-2-oxoethoxy)chromen-4-one is sourced from PubChem (CID 21001140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).