4-[[4-(2-methoxyphenyl)phenyl]methyl]-N-[(3S)-oxan-3-yl]oxane-4-carboxamide

C25H31NO4 — CID 129458009

IUPAC4-[[4-(2-methoxyphenyl)phenyl]methyl]-N-[(3S)-oxan-3-yl]oxane-4-carboxamide
SMILESCOc1ccccc1-c1ccc(CC2(C(=O)N[C@H]3CCCOC3)CCOCC2)cc1
InChIInChI=1S/C25H31NO4/c1-28-23-7-3-2-6-22(23)20-10-8-19(9-11-20)17-25(12-15-29-16-13-25)24(27)26-21-5-4-14-30-18-21/h2-3,6-11,21H,4-5,12-18H2,1H3,(H,26,27)/t21-/m0/s1
InChIKeyRRRIQNHIUVQUCS-NRFANRHFSA-N
MW409.53 g/mol
LogP4.00
Rot. Bonds6

About 4-[[4-(2-methoxyphenyl)phenyl]methyl]-N-[(3S)-oxan-3-yl]oxane-4-carboxamide

4-[[4-(2-methoxyphenyl)phenyl]methyl]-N-[(3S)-oxan-3-yl]oxane-4-carboxamide (PubChem CID 129458009) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-[[4-(2-methoxyphenyl)phenyl]methyl]-N-[(3S)-oxan-3-yl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[4-(2-methoxyphenyl)phenyl]methyl]-N-[(3S)-oxan-3-yl]oxane-4-carboxamide
PubChem CID129458009
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name4-[[4-(2-methoxyphenyl)phenyl]methyl]-N-[(3S)-oxan-3-yl]oxane-4-carboxamide
SMILESCOc1ccccc1-c1ccc(CC2(C(=O)N[C@H]3CCCOC3)CCOCC2)cc1
InChIInChI=1S/C25H31NO4/c1-28-23-7-3-2-6-22(23)20-10-8-19(9-11-20)17-25(12-15-29-16-13-25)24(27)26-21-5-4-14-30-18-21/h2-3,6-11,21H,4-5,12-18H2,1H3,(H,26,27)/t21-/m0/s1
InChIKeyRRRIQNHIUVQUCS-NRFANRHFSA-N
XLogP4.00
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methoxyphenyl)phenyl]methyl]-N-[(3S)-oxan-3-yl]oxane-4-carboxamide?
The IUPAC name of 4-[[4-(2-methoxyphenyl)phenyl]methyl]-N-[(3S)-oxan-3-yl]oxane-4-carboxamide (CID 129458009) is 4-[[4-(2-methoxyphenyl)phenyl]methyl]-N-[(3S)-oxan-3-yl]oxane-4-carboxamide.
What is the SMILES notation for 4-[[4-(2-methoxyphenyl)phenyl]methyl]-N-[(3S)-oxan-3-yl]oxane-4-carboxamide?
The canonical SMILES for 4-[[4-(2-methoxyphenyl)phenyl]methyl]-N-[(3S)-oxan-3-yl]oxane-4-carboxamide is COc1ccccc1-c1ccc(CC2(C(=O)N[C@H]3CCCOC3)CCOCC2)cc1.
What is the InChIKey of 4-[[4-(2-methoxyphenyl)phenyl]methyl]-N-[(3S)-oxan-3-yl]oxane-4-carboxamide?
The InChIKey is RRRIQNHIUVQUCS-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31NO4/c1-28-23-7-3-2-6-22(23)20-10-8-19(9-11-20)17-25(12-15-29-16-13-25)24(27)26-21-5-4-14-30-18-21/h2-3,6-11,21H,4-5,12-18H2,1H3,(H,26,27)/t21-/m0/s1.
What are the key properties of 4-[[4-(2-methoxyphenyl)phenyl]methyl]-N-[(3S)-oxan-3-yl]oxane-4-carboxamide?
4-[[4-(2-methoxyphenyl)phenyl]methyl]-N-[(3S)-oxan-3-yl]oxane-4-carboxamide has a molecular weight of 409.53 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methoxyphenyl)phenyl]methyl]-N-[(3S)-oxan-3-yl]oxane-4-carboxamide is sourced from PubChem (CID 129458009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).