2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide

C22H22N2O4 — CID 4975085

IUPAC2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide
SMILESCc1c(OCC(=O)NCc2ccncc2)ccc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C22H22N2O4/c1-14-19(27-13-20(25)24-12-15-8-10-23-11-9-15)7-6-17-16-4-2-3-5-18(16)22(26)28-21(14)17/h6-11H,2-5,12-13H2,1H3,(H,24,25)
InChIKeySZKSXYMELCMJJK-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.07
Rot. Bonds5

About 2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide

2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 4975085) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide
PubChem CID4975085
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide
SMILESCc1c(OCC(=O)NCc2ccncc2)ccc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C22H22N2O4/c1-14-19(27-13-20(25)24-12-15-8-10-23-11-9-15)7-6-17-16-4-2-3-5-18(16)22(26)28-21(14)17/h6-11H,2-5,12-13H2,1H3,(H,24,25)
InChIKeySZKSXYMELCMJJK-UHFFFAOYSA-N
XLogP3.07
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide (CID 4975085) is 2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide is Cc1c(OCC(=O)NCc2ccncc2)ccc2c3c(c(=O)oc12)CCCC3.
What is the InChIKey of 2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is SZKSXYMELCMJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-14-19(27-13-20(25)24-12-15-8-10-23-11-9-15)7-6-17-16-4-2-3-5-18(16)22(26)28-21(14)17/h6-11H,2-5,12-13H2,1H3,(H,24,25).
What are the key properties of 2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide?
2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 378.43 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 4975085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).