3-methyl-1-oxo-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]-4H-isochromene-3-carboxamide

C24H29NO4 — CID 55890949

IUPAC3-methyl-1-oxo-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]-4H-isochromene-3-carboxamide
SMILESCC(CCc1ccc(OC(C)C)cc1)NC(=O)C1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C24H29NO4/c1-16(2)28-20-13-11-18(12-14-20)10-9-17(3)25-23(27)24(4)15-19-7-5-6-8-21(19)22(26)29-24/h5-8,11-14,16-17H,9-10,15H2,1-4H3,(H,25,27)
InChIKeyWNKQZJNZKIBANX-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.08
Rot. Bonds7

About 3-methyl-1-oxo-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]-4H-isochromene-3-carboxamide

3-methyl-1-oxo-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]-4H-isochromene-3-carboxamide (PubChem CID 55890949) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is 3-methyl-1-oxo-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name3-methyl-1-oxo-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]-4H-isochromene-3-carboxamide
PubChem CID55890949
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name3-methyl-1-oxo-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]-4H-isochromene-3-carboxamide
SMILESCC(CCc1ccc(OC(C)C)cc1)NC(=O)C1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C24H29NO4/c1-16(2)28-20-13-11-18(12-14-20)10-9-17(3)25-23(27)24(4)15-19-7-5-6-8-21(19)22(26)29-24/h5-8,11-14,16-17H,9-10,15H2,1-4H3,(H,25,27)
InChIKeyWNKQZJNZKIBANX-UHFFFAOYSA-N
XLogP4.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-oxo-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]-4H-isochromene-3-carboxamide?
The IUPAC name of 3-methyl-1-oxo-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]-4H-isochromene-3-carboxamide (CID 55890949) is 3-methyl-1-oxo-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]-4H-isochromene-3-carboxamide.
What is the SMILES notation for 3-methyl-1-oxo-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]-4H-isochromene-3-carboxamide?
The canonical SMILES for 3-methyl-1-oxo-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]-4H-isochromene-3-carboxamide is CC(CCc1ccc(OC(C)C)cc1)NC(=O)C1(C)Cc2ccccc2C(=O)O1.
What is the InChIKey of 3-methyl-1-oxo-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]-4H-isochromene-3-carboxamide?
The InChIKey is WNKQZJNZKIBANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-16(2)28-20-13-11-18(12-14-20)10-9-17(3)25-23(27)24(4)15-19-7-5-6-8-21(19)22(26)29-24/h5-8,11-14,16-17H,9-10,15H2,1-4H3,(H,25,27).
What are the key properties of 3-methyl-1-oxo-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]-4H-isochromene-3-carboxamide?
3-methyl-1-oxo-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]-4H-isochromene-3-carboxamide has a molecular weight of 395.50 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-oxo-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]-4H-isochromene-3-carboxamide is sourced from PubChem (CID 55890949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).