1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(5-methyl-1,2-oxazol-3-yl)phenyl]urea

C23H22N4O4 — CID 18950770

IUPAC1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(5-methyl-1,2-oxazol-3-yl)phenyl]urea
SMILESCc1cc(-c2cccc(NC(=O)NC3c4cc(C#N)ccc4OC(C)(C)C3O)c2)no1
InChIInChI=1S/C23H22N4O4/c1-13-9-18(27-31-13)15-5-4-6-16(11-15)25-22(29)26-20-17-10-14(12-24)7-8-19(17)30-23(2,3)21(20)28/h4-11,20-21,28H,1-3H3,(H2,25,26,29)
InChIKeyLKNFMGRSKQMTAS-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.92
Rot. Bonds3

About 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(5-methyl-1,2-oxazol-3-yl)phenyl]urea

1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(5-methyl-1,2-oxazol-3-yl)phenyl]urea (PubChem CID 18950770) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(5-methyl-1,2-oxazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(5-methyl-1,2-oxazol-3-yl)phenyl]urea
PubChem CID18950770
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(5-methyl-1,2-oxazol-3-yl)phenyl]urea
SMILESCc1cc(-c2cccc(NC(=O)NC3c4cc(C#N)ccc4OC(C)(C)C3O)c2)no1
InChIInChI=1S/C23H22N4O4/c1-13-9-18(27-31-13)15-5-4-6-16(11-15)25-22(29)26-20-17-10-14(12-24)7-8-19(17)30-23(2,3)21(20)28/h4-11,20-21,28H,1-3H3,(H2,25,26,29)
InChIKeyLKNFMGRSKQMTAS-UHFFFAOYSA-N
XLogP3.92
TPSA120.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(1,5-dimethylpyrazol-3-yl)phenyl]urea
CID 18950811
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(1H-imidazol-5-yl)phenyl]urea
CID 18950807
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylurea
CID 15634868
1-[3-[[benzyl(methyl)amino]methyl]phenyl]-3-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea
CID 18950772
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[4-(1,2,4-oxadiazol-5-yl)phenyl]urea
CID 18950809
1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(1,2,4-oxadiazol-5-yl)phenyl]urea
CID 57297137
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(2,3-dihydro-1H-isoindol-5-yl)urea
CID 18950781
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea
CID 19373590
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxobutanamide
CID 18601769
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-fluorobenzamide
CID 70105277
(E)-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylprop-2-enamide
CID 67809625
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide
CID 54279366

Frequently Asked Questions

What is the IUPAC name of 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(5-methyl-1,2-oxazol-3-yl)phenyl]urea?
The IUPAC name of 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(5-methyl-1,2-oxazol-3-yl)phenyl]urea (CID 18950770) is 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(5-methyl-1,2-oxazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(5-methyl-1,2-oxazol-3-yl)phenyl]urea?
The canonical SMILES for 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(5-methyl-1,2-oxazol-3-yl)phenyl]urea is Cc1cc(-c2cccc(NC(=O)NC3c4cc(C#N)ccc4OC(C)(C)C3O)c2)no1.
What is the InChIKey of 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(5-methyl-1,2-oxazol-3-yl)phenyl]urea?
The InChIKey is LKNFMGRSKQMTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-13-9-18(27-31-13)15-5-4-6-16(11-15)25-22(29)26-20-17-10-14(12-24)7-8-19(17)30-23(2,3)21(20)28/h4-11,20-21,28H,1-3H3,(H2,25,26,29).
What are the key properties of 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(5-methyl-1,2-oxazol-3-yl)phenyl]urea?
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(5-methyl-1,2-oxazol-3-yl)phenyl]urea has a molecular weight of 418.45 g/mol, XLogP of 3.92, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(5-methyl-1,2-oxazol-3-yl)phenyl]urea is sourced from PubChem (CID 18950770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).