2-methylpropyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate

C18H25NO5 — CID 139805625

IUPAC2-methylpropyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate
SMILESCOC1c2cc(NC(C)=O)ccc2OCC1CC(=O)OCC(C)C
InChIInChI=1S/C18H25NO5/c1-11(2)9-24-17(21)7-13-10-23-16-6-5-14(19-12(3)20)8-15(16)18(13)22-4/h5-6,8,11,13,18H,7,9-10H2,1-4H3,(H,19,20)
InChIKeyBZRAZXSNIOKDJT-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.93
Rot. Bonds6

About 2-methylpropyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate

2-methylpropyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate (PubChem CID 139805625) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-methylpropyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate.

Molecular Properties

Compound Name2-methylpropyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate
PubChem CID139805625
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name2-methylpropyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate
SMILESCOC1c2cc(NC(C)=O)ccc2OCC1CC(=O)OCC(C)C
InChIInChI=1S/C18H25NO5/c1-11(2)9-24-17(21)7-13-10-23-16-6-5-14(19-12(3)20)8-15(16)18(13)22-4/h5-6,8,11,13,18H,7,9-10H2,1-4H3,(H,19,20)
InChIKeyBZRAZXSNIOKDJT-UHFFFAOYSA-N
XLogP2.93
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate
CID 139805610
2-[4-methoxy-6-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 139805620
propan-2-yl 2-[6-[(4-cyanobenzoyl)amino]-4-ethoxy-3,4-dihydro-2H-chromen-3-yl]acetate
CID 139805598
methyl 2-(6-amino-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate
CID 11118071
methyl 2-[6-fluoro-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate
CID 155762833
propyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate
CID 139743792
methyl 2-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate
CID 155762836
butyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate
CID 139743788
methyl 2-[3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate
CID 170361134
ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)acetate
CID 11391771
ethane;ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)acetate;propane
CID 142101154
N-(4-acetamidophenyl)-2-(2,3-dihydro-1-benzofuran-3-yl)acetamide
CID 110753843

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate?
The IUPAC name of 2-methylpropyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate (CID 139805625) is 2-methylpropyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate.
What is the SMILES notation for 2-methylpropyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate?
The canonical SMILES for 2-methylpropyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate is COC1c2cc(NC(C)=O)ccc2OCC1CC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate?
The InChIKey is BZRAZXSNIOKDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-11(2)9-24-17(21)7-13-10-23-16-6-5-14(19-12(3)20)8-15(16)18(13)22-4/h5-6,8,11,13,18H,7,9-10H2,1-4H3,(H,19,20).
What are the key properties of 2-methylpropyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate?
2-methylpropyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate has a molecular weight of 335.40 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate is sourced from PubChem (CID 139805625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).