4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide

C27H30N2O4 — CID 78319950

IUPAC4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide
SMILESCc1ccccc1C1CCc2cc(OC3CCC(C(=O)NCc4ccno4)CC3)ccc2O1
InChIInChI=1S/C27H30N2O4/c1-18-4-2-3-5-24(18)26-12-8-20-16-22(11-13-25(20)32-26)31-21-9-6-19(7-10-21)27(30)28-17-23-14-15-29-33-23/h2-5,11,13-16,19,21,26H,6-10,12,17H2,1H3,(H,28,30)
InChIKeyQNFHPKQAAPSDQT-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.30
Rot. Bonds6

About 4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide

4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 78319950) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide
PubChem CID78319950
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide
SMILESCc1ccccc1C1CCc2cc(OC3CCC(C(=O)NCc4ccno4)CC3)ccc2O1
InChIInChI=1S/C27H30N2O4/c1-18-4-2-3-5-24(18)26-12-8-20-16-22(11-13-25(20)32-26)31-21-9-6-19(7-10-21)27(30)28-17-23-14-15-29-33-23/h2-5,11,13-16,19,21,26H,6-10,12,17H2,1H3,(H,28,30)
InChIKeyQNFHPKQAAPSDQT-UHFFFAOYSA-N
XLogP5.30
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide (CID 78319950) is 4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide is Cc1ccccc1C1CCc2cc(OC3CCC(C(=O)NCc4ccno4)CC3)ccc2O1.
What is the InChIKey of 4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is QNFHPKQAAPSDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-18-4-2-3-5-24(18)26-12-8-20-16-22(11-13-25(20)32-26)31-21-9-6-19(7-10-21)27(30)28-17-23-14-15-29-33-23/h2-5,11,13-16,19,21,26H,6-10,12,17H2,1H3,(H,28,30).
What are the key properties of 4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide?
4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 78319950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).