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

C23H25NO5 — CID 4900576

IUPAC2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)NCCCO)ccc12
InChIInChI=1S/C23H25NO5/c1-15-18-9-10-20(28-14-21(26)24-11-6-12-25)16(2)22(18)29-23(27)19(15)13-17-7-4-3-5-8-17/h3-5,7-10,25H,6,11-14H2,1-2H3,(H,24,26)
InChIKeyMXLUCSYWPXWMNQ-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.88
Rot. Bonds8

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

2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide (PubChem CID 4900576) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide.

Molecular Properties

Compound Name2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide
PubChem CID4900576
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)NCCCO)ccc12
InChIInChI=1S/C23H25NO5/c1-15-18-9-10-20(28-14-21(26)24-11-6-12-25)16(2)22(18)29-23(27)19(15)13-17-7-4-3-5-8-17/h3-5,7-10,25H,6,11-14H2,1-2H3,(H,24,26)
InChIKeyMXLUCSYWPXWMNQ-UHFFFAOYSA-N
XLogP2.88
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(oxolan-2-ylmethyl)acetamide
CID 4972948
2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(4-cyanophenyl)acetamide
CID 2351725
3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one
CID 22310303
N-[3-(dimethylamino)propyl]-2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 4911936
2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(3-hydroxypropyl)acetamide
CID 4868951
3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethylchromen-2-one
CID 1306509
N-(3-hydroxypropyl)-3-methyl-2-[[2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]acetyl]amino]butanamide
CID 73400872
3-benzyl-7-[2-(4-chlorophenyl)-2-hydroxyiminoethoxy]-4,8-dimethylchromen-2-one
CID 3754438
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
2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid
CID 7013187
3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one
CID 4575609

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide?
The IUPAC name of 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide (CID 4900576) is 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide.
What is the SMILES notation for 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide?
The canonical SMILES for 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide is Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)NCCCO)ccc12.
What is the InChIKey of 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide?
The InChIKey is MXLUCSYWPXWMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-15-18-9-10-20(28-14-21(26)24-11-6-12-25)16(2)22(18)29-23(27)19(15)13-17-7-4-3-5-8-17/h3-5,7-10,25H,6,11-14H2,1-2H3,(H,24,26).
What are the key properties of 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide?
2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide has a molecular weight of 395.46 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 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-(3-hydroxypropyl)acetamide is sourced from PubChem (CID 4900576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).