methyl 3-[(4-oxo-2,3-dihydrochromen-2-yl)methyl]benzoate

C18H16O4 — CID 139632083

IUPACmethyl 3-[(4-oxo-2,3-dihydrochromen-2-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(CC2CC(=O)c3ccccc3O2)c1
InChIInChI=1S/C18H16O4/c1-21-18(20)13-6-4-5-12(9-13)10-14-11-16(19)15-7-2-3-8-17(15)22-14/h2-9,14H,10-11H2,1H3
InChIKeyDPNJDCOMWQTABU-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.05
Rot. Bonds3

About methyl 3-[(4-oxo-2,3-dihydrochromen-2-yl)methyl]benzoate

methyl 3-[(4-oxo-2,3-dihydrochromen-2-yl)methyl]benzoate (PubChem CID 139632083) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is methyl 3-[(4-oxo-2,3-dihydrochromen-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-oxo-2,3-dihydrochromen-2-yl)methyl]benzoate
PubChem CID139632083
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Namemethyl 3-[(4-oxo-2,3-dihydrochromen-2-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(CC2CC(=O)c3ccccc3O2)c1
InChIInChI=1S/C18H16O4/c1-21-18(20)13-6-4-5-12(9-13)10-14-11-16(19)15-7-2-3-8-17(15)22-14/h2-9,14H,10-11H2,1H3
InChIKeyDPNJDCOMWQTABU-UHFFFAOYSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-2,3-dihydrochromen-4-one
CID 14773508
methyl 3-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)benzoate
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azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]benzoate
CID 31758735
methyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)benzoate
CID 167596857
methyl 3-(phenoxazin-10-ylmethyl)benzoate
CID 19024789
methyl 3-(acetamidomethyl)benzoate
CID 20717921
2-[(E)-but-2-enyl]-2,3-dihydrochromen-4-one
CID 19036544
methyl 3-propylbenzoate
CID 12861009
methyl 3-(dioxiran-3-yl)benzoate
CID 174371553
methyl 3-[(methyldiazenyl)methyl]benzoate
CID 123355935
2-(6-bromohexyl)-2,3-dihydrochromen-4-one
CID 175067036

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-oxo-2,3-dihydrochromen-2-yl)methyl]benzoate?
The IUPAC name of methyl 3-[(4-oxo-2,3-dihydrochromen-2-yl)methyl]benzoate (CID 139632083) is methyl 3-[(4-oxo-2,3-dihydrochromen-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-[(4-oxo-2,3-dihydrochromen-2-yl)methyl]benzoate?
The canonical SMILES for methyl 3-[(4-oxo-2,3-dihydrochromen-2-yl)methyl]benzoate is COC(=O)c1cccc(CC2CC(=O)c3ccccc3O2)c1.
What is the InChIKey of methyl 3-[(4-oxo-2,3-dihydrochromen-2-yl)methyl]benzoate?
The InChIKey is DPNJDCOMWQTABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-21-18(20)13-6-4-5-12(9-13)10-14-11-16(19)15-7-2-3-8-17(15)22-14/h2-9,14H,10-11H2,1H3.
What are the key properties of methyl 3-[(4-oxo-2,3-dihydrochromen-2-yl)methyl]benzoate?
methyl 3-[(4-oxo-2,3-dihydrochromen-2-yl)methyl]benzoate has a molecular weight of 296.32 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-oxo-2,3-dihydrochromen-2-yl)methyl]benzoate is sourced from PubChem (CID 139632083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).