N-[(4-butoxy-3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C23H27NO5 — CID 55765735

IUPACN-[(4-butoxy-3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCCCCOc1ccc(CNC(=O)C2(C)Cc3ccccc3C(=O)O2)cc1OC
InChIInChI=1S/C23H27NO5/c1-4-5-12-28-19-11-10-16(13-20(19)27-3)15-24-22(26)23(2)14-17-8-6-7-9-18(17)21(25)29-23/h6-11,13H,4-5,12,14-15H2,1-3H3,(H,24,26)
InChIKeyTWYAKQYHIKNACV-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.66
Rot. Bonds8

About N-[(4-butoxy-3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

N-[(4-butoxy-3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 55765735) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is N-[(4-butoxy-3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-butoxy-3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID55765735
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC NameN-[(4-butoxy-3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCCCCOc1ccc(CNC(=O)C2(C)Cc3ccccc3C(=O)O2)cc1OC
InChIInChI=1S/C23H27NO5/c1-4-5-12-28-19-11-10-16(13-20(19)27-3)15-24-22(26)23(2)14-17-8-6-7-9-18(17)21(25)29-23/h6-11,13H,4-5,12,14-15H2,1-3H3,(H,24,26)
InChIKeyTWYAKQYHIKNACV-UHFFFAOYSA-N
XLogP3.66
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55716163
(3R)-N-(4-ethoxy-3-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 41046982
N-[(4-chlorophenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 16556934
2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide
CID 112547109
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-hydroxybenzamide
CID 39971450
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-(2-methylphenyl)acetamide
CID 39971234
1-[(4-butoxy-3-methoxyphenyl)methyl]-3-cyclohexylurea
CID 46762304
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-4-phenyl-3H-furo[2,3-b]pyridine-2-carboxamide
CID 46948466
N-(1-benzothiophen-3-ylmethyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55747636
2-amino-N-[(4-butoxy-3-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119284589
2-amino-N-[(4-butoxy-3-methoxyphenyl)methyl]-2-phenylpropanamide
CID 120588376
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxy-3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of N-[(4-butoxy-3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 55765735) is N-[(4-butoxy-3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-[(4-butoxy-3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for N-[(4-butoxy-3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is CCCCOc1ccc(CNC(=O)C2(C)Cc3ccccc3C(=O)O2)cc1OC.
What is the InChIKey of N-[(4-butoxy-3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is TWYAKQYHIKNACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-4-5-12-28-19-11-10-16(13-20(19)27-3)15-24-22(26)23(2)14-17-8-6-7-9-18(17)21(25)29-23/h6-11,13H,4-5,12,14-15H2,1-3H3,(H,24,26).
What are the key properties of N-[(4-butoxy-3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 397.47 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxy-3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 55765735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).