[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate

C27H25NO5 — CID 46607391

IUPAC[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate
SMILESCc1ccc(C)c(C(=O)c2ccccc2C(=O)OCC(=O)NC2CCOc3ccccc32)c1
InChIInChI=1S/C27H25NO5/c1-17-11-12-18(2)22(15-17)26(30)19-7-3-4-8-20(19)27(31)33-16-25(29)28-23-13-14-32-24-10-6-5-9-21(23)24/h3-12,15,23H,13-14,16H2,1-2H3,(H,28,29)
InChIKeyDRIGOMYKSFQUOQ-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.33
Rot. Bonds6

About [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate

[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate (PubChem CID 46607391) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate
PubChem CID46607391
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate
SMILESCc1ccc(C)c(C(=O)c2ccccc2C(=O)OCC(=O)NC2CCOc3ccccc32)c1
InChIInChI=1S/C27H25NO5/c1-17-11-12-18(2)22(15-17)26(30)19-7-3-4-8-20(19)27(31)33-16-25(29)28-23-13-14-32-24-10-6-5-9-21(23)24/h3-12,15,23H,13-14,16H2,1-2H3,(H,28,29)
InChIKeyDRIGOMYKSFQUOQ-UHFFFAOYSA-N
XLogP4.33
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
CID 46608510
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 46828809
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate
CID 24531312
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 46828533
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 46608033
2-(2-bromo-4-methylphenoxy)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide
CID 18196743
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 7444568
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 17397287
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 46684051
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 42968395
N-(3,4-dihydro-2H-chromen-4-yl)-2-(5-methyl-2-nitrophenoxy)acetamide
CID 46608472
[2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate
CID 39968423

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate?
The IUPAC name of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate (CID 46607391) is [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate is Cc1ccc(C)c(C(=O)c2ccccc2C(=O)OCC(=O)NC2CCOc3ccccc32)c1.
What is the InChIKey of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate?
The InChIKey is DRIGOMYKSFQUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5/c1-17-11-12-18(2)22(15-17)26(30)19-7-3-4-8-20(19)27(31)33-16-25(29)28-23-13-14-32-24-10-6-5-9-21(23)24/h3-12,15,23H,13-14,16H2,1-2H3,(H,28,29).
What are the key properties of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate?
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate has a molecular weight of 443.50 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate is sourced from PubChem (CID 46607391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).