N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C24H27NO6 — CID 55716163

IUPACN-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCOc1cc(CNC(=O)C2(C)Cc3ccccc3C(=O)O2)ccc1OCC1CCCO1
InChIInChI=1S/C24H27NO6/c1-24(13-17-6-3-4-8-19(17)22(26)31-24)23(27)25-14-16-9-10-20(21(12-16)28-2)30-15-18-7-5-11-29-18/h3-4,6,8-10,12,18H,5,7,11,13-15H2,1-2H3,(H,25,27)
InChIKeyPVGYWAGHLOLEKJ-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.04
Rot. Bonds7

About N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 55716163) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID55716163
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC NameN-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCOc1cc(CNC(=O)C2(C)Cc3ccccc3C(=O)O2)ccc1OCC1CCCO1
InChIInChI=1S/C24H27NO6/c1-24(13-17-6-3-4-8-19(17)22(26)31-24)23(27)25-14-16-9-10-20(21(12-16)28-2)30-15-18-7-5-11-29-18/h3-4,6,8-10,12,18H,5,7,11,13-15H2,1-2H3,(H,25,27)
InChIKeyPVGYWAGHLOLEKJ-UHFFFAOYSA-N
XLogP3.04
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 55716163) is N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is COc1cc(CNC(=O)C2(C)Cc3ccccc3C(=O)O2)ccc1OCC1CCCO1.
What is the InChIKey of N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is PVGYWAGHLOLEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6/c1-24(13-17-6-3-4-8-19(17)22(26)31-24)23(27)25-14-16-9-10-20(21(12-16)28-2)30-15-18-7-5-11-29-18/h3-4,6,8-10,12,18H,5,7,11,13-15H2,1-2H3,(H,25,27).
What are the key properties of N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 425.48 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 55716163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).