N-[2-[(2S,6R)-2-methyl-6-(4-methylphenyl)-4-oxooxan-2-yl]phenyl]formamide

C20H21NO3 — CID 134839456

IUPACN-[2-[(2S,6R)-2-methyl-6-(4-methylphenyl)-4-oxooxan-2-yl]phenyl]formamide
SMILESCc1ccc([C@H]2CC(=O)C[C@@](C)(c3ccccc3NC=O)O2)cc1
InChIInChI=1S/C20H21NO3/c1-14-7-9-15(10-8-14)19-11-16(23)12-20(2,24-19)17-5-3-4-6-18(17)21-13-22/h3-10,13,19H,11-12H2,1-2H3,(H,21,22)/t19-,20+/m1/s1
InChIKeyKDFJNIINMGYMGR-UXHICEINSA-N
MW323.39 g/mol
LogP3.90
Rot. Bonds4

About N-[2-[(2S,6R)-2-methyl-6-(4-methylphenyl)-4-oxooxan-2-yl]phenyl]formamide

N-[2-[(2S,6R)-2-methyl-6-(4-methylphenyl)-4-oxooxan-2-yl]phenyl]formamide (PubChem CID 134839456) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is N-[2-[(2S,6R)-2-methyl-6-(4-methylphenyl)-4-oxooxan-2-yl]phenyl]formamide.

Molecular Properties

Compound NameN-[2-[(2S,6R)-2-methyl-6-(4-methylphenyl)-4-oxooxan-2-yl]phenyl]formamide
PubChem CID134839456
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC NameN-[2-[(2S,6R)-2-methyl-6-(4-methylphenyl)-4-oxooxan-2-yl]phenyl]formamide
SMILESCc1ccc([C@H]2CC(=O)C[C@@](C)(c3ccccc3NC=O)O2)cc1
InChIInChI=1S/C20H21NO3/c1-14-7-9-15(10-8-14)19-11-16(23)12-20(2,24-19)17-5-3-4-6-18(17)21-13-22/h3-10,13,19H,11-12H2,1-2H3,(H,21,22)/t19-,20+/m1/s1
InChIKeyKDFJNIINMGYMGR-UXHICEINSA-N
XLogP3.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,6R)-2-methyl-6-(4-methylphenyl)-4-oxooxan-2-yl]phenyl]formamide?
The IUPAC name of N-[2-[(2S,6R)-2-methyl-6-(4-methylphenyl)-4-oxooxan-2-yl]phenyl]formamide (CID 134839456) is N-[2-[(2S,6R)-2-methyl-6-(4-methylphenyl)-4-oxooxan-2-yl]phenyl]formamide.
What is the SMILES notation for N-[2-[(2S,6R)-2-methyl-6-(4-methylphenyl)-4-oxooxan-2-yl]phenyl]formamide?
The canonical SMILES for N-[2-[(2S,6R)-2-methyl-6-(4-methylphenyl)-4-oxooxan-2-yl]phenyl]formamide is Cc1ccc([C@H]2CC(=O)C[C@@](C)(c3ccccc3NC=O)O2)cc1.
What is the InChIKey of N-[2-[(2S,6R)-2-methyl-6-(4-methylphenyl)-4-oxooxan-2-yl]phenyl]formamide?
The InChIKey is KDFJNIINMGYMGR-UXHICEINSA-N. The full InChI is InChI=1S/C20H21NO3/c1-14-7-9-15(10-8-14)19-11-16(23)12-20(2,24-19)17-5-3-4-6-18(17)21-13-22/h3-10,13,19H,11-12H2,1-2H3,(H,21,22)/t19-,20+/m1/s1.
What are the key properties of N-[2-[(2S,6R)-2-methyl-6-(4-methylphenyl)-4-oxooxan-2-yl]phenyl]formamide?
N-[2-[(2S,6R)-2-methyl-6-(4-methylphenyl)-4-oxooxan-2-yl]phenyl]formamide has a molecular weight of 323.39 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,6R)-2-methyl-6-(4-methylphenyl)-4-oxooxan-2-yl]phenyl]formamide is sourced from PubChem (CID 134839456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).