7-tert-butyl-4-(methoxymethyl)chromen-2-one

C15H18O3 — CID 58452098

IUPAC7-tert-butyl-4-(methoxymethyl)chromen-2-one
SMILESCOCc1cc(=O)oc2cc(C(C)(C)C)ccc12
InChIInChI=1S/C15H18O3/c1-15(2,3)11-5-6-12-10(9-17-4)7-14(16)18-13(12)8-11/h5-8H,9H2,1-4H3
InChIKeyBNOXMYSYDAIYTF-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.24
Rot. Bonds2

About 7-tert-butyl-4-(methoxymethyl)chromen-2-one

7-tert-butyl-4-(methoxymethyl)chromen-2-one (PubChem CID 58452098) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 7-tert-butyl-4-(methoxymethyl)chromen-2-one.

Molecular Properties

Compound Name7-tert-butyl-4-(methoxymethyl)chromen-2-one
PubChem CID58452098
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name7-tert-butyl-4-(methoxymethyl)chromen-2-one
SMILESCOCc1cc(=O)oc2cc(C(C)(C)C)ccc12
InChIInChI=1S/C15H18O3/c1-15(2,3)11-5-6-12-10(9-17-4)7-14(16)18-13(12)8-11/h5-8H,9H2,1-4H3
InChIKeyBNOXMYSYDAIYTF-UHFFFAOYSA-N
XLogP3.24
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
(7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate
CID 46790353
4-[(tert-butylamino)methyl]-7-methoxychromen-2-one
CID 27149617
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882489
4-iodo-N-[4-(methoxymethyl)-2-oxochromen-7-yl]benzenesulfonamide
CID 3863593
7-tert-butyl-4-methylchromen-2-one;7-tert-butyl-4-methyl-3-(2-oxopropyl)chromen-2-one
CID 167705417
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
(7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 3288481
methyl N-cyano-N'-[4-(methoxymethyl)-2-oxochromen-7-yl]carbamimidothioate
CID 169360671
(7-bromo-2-oxochromen-4-yl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 30421508
methyl 5-(7-hydroxy-2-oxochromen-4-yl)-4-oxopentanoate
CID 158000063
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-4-(methoxymethyl)chromen-2-one?
The IUPAC name of 7-tert-butyl-4-(methoxymethyl)chromen-2-one (CID 58452098) is 7-tert-butyl-4-(methoxymethyl)chromen-2-one.
What is the SMILES notation for 7-tert-butyl-4-(methoxymethyl)chromen-2-one?
The canonical SMILES for 7-tert-butyl-4-(methoxymethyl)chromen-2-one is COCc1cc(=O)oc2cc(C(C)(C)C)ccc12.
What is the InChIKey of 7-tert-butyl-4-(methoxymethyl)chromen-2-one?
The InChIKey is BNOXMYSYDAIYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-15(2,3)11-5-6-12-10(9-17-4)7-14(16)18-13(12)8-11/h5-8H,9H2,1-4H3.
What are the key properties of 7-tert-butyl-4-(methoxymethyl)chromen-2-one?
7-tert-butyl-4-(methoxymethyl)chromen-2-one has a molecular weight of 246.31 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-4-(methoxymethyl)chromen-2-one is sourced from PubChem (CID 58452098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).