4-[[chloromethyl(methyl)amino]methyl]-9-methoxyfuro[3,2-g]chromen-7-one

C15H14ClNO4 — CID 54397963

IUPAC4-[[chloromethyl(methyl)amino]methyl]-9-methoxyfuro[3,2-g]chromen-7-one
SMILESCOc1c2occc2c(CN(C)CCl)c2ccc(=O)oc12
InChIInChI=1S/C15H14ClNO4/c1-17(8-16)7-11-9-3-4-12(18)21-14(9)15(19-2)13-10(11)5-6-20-13/h3-6H,7-8H2,1-2H3
InChIKeyVLJCONORASCWLL-UHFFFAOYSA-N
MW307.73 g/mol
LogP3.18
Rot. Bonds4

About 4-[[chloromethyl(methyl)amino]methyl]-9-methoxyfuro[3,2-g]chromen-7-one

4-[[chloromethyl(methyl)amino]methyl]-9-methoxyfuro[3,2-g]chromen-7-one (PubChem CID 54397963) has the molecular formula C15H14ClNO4 and a molecular weight of 307.73 g/mol. Its IUPAC name is 4-[[chloromethyl(methyl)amino]methyl]-9-methoxyfuro[3,2-g]chromen-7-one.

Molecular Properties

Compound Name4-[[chloromethyl(methyl)amino]methyl]-9-methoxyfuro[3,2-g]chromen-7-one
PubChem CID54397963
Molecular FormulaC15H14ClNO4
Molecular Weight307.73 g/mol
Exact Mass307.06
IUPAC Name4-[[chloromethyl(methyl)amino]methyl]-9-methoxyfuro[3,2-g]chromen-7-one
SMILESCOc1c2occc2c(CN(C)CCl)c2ccc(=O)oc12
InChIInChI=1S/C15H14ClNO4/c1-17(8-16)7-11-9-3-4-12(18)21-14(9)15(19-2)13-10(11)5-6-20-13/h3-6H,7-8H2,1-2H3
InChIKeyVLJCONORASCWLL-UHFFFAOYSA-N
XLogP3.18
TPSA55.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-(9-methoxy-7-oxofuro[3,2-g]chromen-4-yl)propanamide
CID 135132631
9-[(2S)-3-chloro-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
CID 163042488
4-(2-hydroxy-3-methoxy-3-methylbutoxy)-9-methoxyfuro[3,2-g]chromen-7-one
CID 102165492
phenyl 9-methoxy-7-oxofuro[3,2-g]chromene-4-sulfonate
CID 12554396
6-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5-methoxyfuro[2,3-h]chromen-2-one
CID 15596587
2-[(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)methyl]isoindole-1,3-dione
CID 13436377
4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
CID 162987520
9-[(2R)-3-butoxy-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
CID 70697917
9-[2-hydroxy-3-[3-hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl]oxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
CID 10985146
9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-(trideuteriomethoxy)furo[3,2-g]chromen-7-one
CID 171382402
6-hydroxy-5,7,8-trimethoxychromen-2-one
CID 86221763
4-methoxy-9-[(7-oxofuro[3,2-g]chromen-6-yl)oxymethyl]furo[3,2-g]chromen-7-one
CID 54448545

Frequently Asked Questions

What is the IUPAC name of 4-[[chloromethyl(methyl)amino]methyl]-9-methoxyfuro[3,2-g]chromen-7-one?
The IUPAC name of 4-[[chloromethyl(methyl)amino]methyl]-9-methoxyfuro[3,2-g]chromen-7-one (CID 54397963) is 4-[[chloromethyl(methyl)amino]methyl]-9-methoxyfuro[3,2-g]chromen-7-one.
What is the SMILES notation for 4-[[chloromethyl(methyl)amino]methyl]-9-methoxyfuro[3,2-g]chromen-7-one?
The canonical SMILES for 4-[[chloromethyl(methyl)amino]methyl]-9-methoxyfuro[3,2-g]chromen-7-one is COc1c2occc2c(CN(C)CCl)c2ccc(=O)oc12.
What is the InChIKey of 4-[[chloromethyl(methyl)amino]methyl]-9-methoxyfuro[3,2-g]chromen-7-one?
The InChIKey is VLJCONORASCWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4/c1-17(8-16)7-11-9-3-4-12(18)21-14(9)15(19-2)13-10(11)5-6-20-13/h3-6H,7-8H2,1-2H3.
What are the key properties of 4-[[chloromethyl(methyl)amino]methyl]-9-methoxyfuro[3,2-g]chromen-7-one?
4-[[chloromethyl(methyl)amino]methyl]-9-methoxyfuro[3,2-g]chromen-7-one has a molecular weight of 307.73 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[chloromethyl(methyl)amino]methyl]-9-methoxyfuro[3,2-g]chromen-7-one is sourced from PubChem (CID 54397963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).