1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-phenylurea

C18H18N4O4 — CID 14627701

IUPAC1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-phenylurea
SMILESCC1(C)Oc2cc3nonc3cc2C(NC(=O)Nc2ccccc2)C1O
InChIInChI=1S/C18H18N4O4/c1-18(2)16(23)15(20-17(24)19-10-6-4-3-5-7-10)11-8-12-13(22-26-21-12)9-14(11)25-18/h3-9,15-16,23H,1-2H3,(H2,19,20,24)
InChIKeyAQFNCRKSJIIEEL-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.62
Rot. Bonds2

About 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-phenylurea

1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-phenylurea (PubChem CID 14627701) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-phenylurea.

Molecular Properties

Compound Name1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-phenylurea
PubChem CID14627701
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-phenylurea
SMILESCC1(C)Oc2cc3nonc3cc2C(NC(=O)Nc2ccccc2)C1O
InChIInChI=1S/C18H18N4O4/c1-18(2)16(23)15(20-17(24)19-10-6-4-3-5-7-10)11-8-12-13(22-26-21-12)9-14(11)25-18/h3-9,15-16,23H,1-2H3,(H2,19,20,24)
InChIKeyAQFNCRKSJIIEEL-UHFFFAOYSA-N
XLogP2.62
TPSA109.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-phenylurea?
The IUPAC name of 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-phenylurea (CID 14627701) is 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-phenylurea.
What is the SMILES notation for 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-phenylurea?
The canonical SMILES for 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-phenylurea is CC1(C)Oc2cc3nonc3cc2C(NC(=O)Nc2ccccc2)C1O.
What is the InChIKey of 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-phenylurea?
The InChIKey is AQFNCRKSJIIEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-18(2)16(23)15(20-17(24)19-10-6-4-3-5-7-10)11-8-12-13(22-26-21-12)9-14(11)25-18/h3-9,15-16,23H,1-2H3,(H2,19,20,24).
What are the key properties of 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-phenylurea?
1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-phenylurea has a molecular weight of 354.37 g/mol, XLogP of 2.62, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-phenylurea is sourced from PubChem (CID 14627701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).