2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(oxolan-2-ylmethyl)acetamide

C25H27NO5 — CID 4972948

IUPAC2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)NCC3CCCO3)ccc12
InChIInChI=1S/C25H27NO5/c1-16-20-10-11-22(30-15-23(27)26-14-19-9-6-12-29-19)17(2)24(20)31-25(28)21(16)13-18-7-4-3-5-8-18/h3-5,7-8,10-11,19H,6,9,12-15H2,1-2H3,(H,26,27)
InChIKeyAQIZQRSVCRSMME-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.67
Rot. Bonds7

About 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(oxolan-2-ylmethyl)acetamide

2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 4972948) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(oxolan-2-ylmethyl)acetamide
PubChem CID4972948
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)NCC3CCCO3)ccc12
InChIInChI=1S/C25H27NO5/c1-16-20-10-11-22(30-15-23(27)26-14-19-9-6-12-29-19)17(2)24(20)31-25(28)21(16)13-18-7-4-3-5-8-18/h3-5,7-8,10-11,19H,6,9,12-15H2,1-2H3,(H,26,27)
InChIKeyAQIZQRSVCRSMME-UHFFFAOYSA-N
XLogP3.67
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid
CID 82810102
2-[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]acetic acid
CID 80721764
3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethylchromen-2-one
CID 1306509
N-(oxolan-2-ylmethyl)-2-(2-phenylphenoxy)acetamide
CID 18168438
3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one
CID 22310303
4-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid
CID 60698794
N-(oxolan-2-ylmethyl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 18168439
N-(2-hydroxy-2-phenylethyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
CID 4904438
N-[[(1R,3S)-3-aminocyclohexyl]methyl]-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
CID 171916421
3-amino-2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1H-pyrazol-5-one
CID 155814790
3-benzyl-4,8-dimethyl-7-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propoxy]chromen-2-one
CID 44669853
(1S,9S)-11-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163087820

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(oxolan-2-ylmethyl)acetamide (CID 4972948) is 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(oxolan-2-ylmethyl)acetamide is Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)NCC3CCCO3)ccc12.
What is the InChIKey of 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is AQIZQRSVCRSMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-16-20-10-11-22(30-15-23(27)26-14-19-9-6-12-29-19)17(2)24(20)31-25(28)21(16)13-18-7-4-3-5-8-18/h3-5,7-8,10-11,19H,6,9,12-15H2,1-2H3,(H,26,27).
What are the key properties of 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(oxolan-2-ylmethyl)acetamide?
2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 421.49 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 4972948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).