methyl 7-(2-chloroacetyl)-9H-xanthene-2-carboxylate

C17H13ClO4 — CID 154096327

IUPACmethyl 7-(2-chloroacetyl)-9H-xanthene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)Cc1cc(C(=O)CCl)ccc1O2
InChIInChI=1S/C17H13ClO4/c1-21-17(20)11-3-5-16-13(7-11)8-12-6-10(14(19)9-18)2-4-15(12)22-16/h2-7H,8-9H2,1H3
InChIKeyVXGLGYWHAFAJTN-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.59
Rot. Bonds3

About methyl 7-(2-chloroacetyl)-9H-xanthene-2-carboxylate

methyl 7-(2-chloroacetyl)-9H-xanthene-2-carboxylate (PubChem CID 154096327) has the molecular formula C17H13ClO4 and a molecular weight of 316.74 g/mol. Its IUPAC name is methyl 7-(2-chloroacetyl)-9H-xanthene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-(2-chloroacetyl)-9H-xanthene-2-carboxylate
PubChem CID154096327
Molecular FormulaC17H13ClO4
Molecular Weight316.74 g/mol
Exact Mass316.05
IUPAC Namemethyl 7-(2-chloroacetyl)-9H-xanthene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)Cc1cc(C(=O)CCl)ccc1O2
InChIInChI=1S/C17H13ClO4/c1-21-17(20)11-3-5-16-13(7-11)8-12-6-10(14(19)9-18)2-4-15(12)22-16/h2-7H,8-9H2,1H3
InChIKeyVXGLGYWHAFAJTN-UHFFFAOYSA-N
XLogP3.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(diethylamino)-1-[6-[2-(diethylamino)acetyl]-9H-xanthen-2-yl]ethanone
CID 54369221
methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 15284749
methyl 2-oxo-3,4-dihydrochromene-6-carboxylate;toluene
CID 142101373
1-(3-amino-2-methyl-4H-1,4-benzoxazin-6-yl)-2-chloroethanone
CID 22623223
methyl 3-amino-4-(3-chloropropanoyl)benzoate
CID 134648540
2-chloro-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone
CID 82242395
methyl 4-(3-chloropropanoyl)-3-methylbenzoate
CID 134613629
2,7-bis(methoxycarbonyl)-9H-xanthene-9-carboxylic acid
CID 23283091
bis(3-piperidin-1-ylpropyl) 9H-xanthene-2,7-dicarboxylate
CID 154145730
methyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58147386
1-[7,8-bis(4-chlorobutanoyl)-9H-xanthen-2-yl]-4-chlorobutan-1-one;9H-xanthene
CID 163467489
2-O-tert-butyl 7-O-methyl 9H-fluorene-2,7-dicarboxylate
CID 174490789

Frequently Asked Questions

What is the IUPAC name of methyl 7-(2-chloroacetyl)-9H-xanthene-2-carboxylate?
The IUPAC name of methyl 7-(2-chloroacetyl)-9H-xanthene-2-carboxylate (CID 154096327) is methyl 7-(2-chloroacetyl)-9H-xanthene-2-carboxylate.
What is the SMILES notation for methyl 7-(2-chloroacetyl)-9H-xanthene-2-carboxylate?
The canonical SMILES for methyl 7-(2-chloroacetyl)-9H-xanthene-2-carboxylate is COC(=O)c1ccc2c(c1)Cc1cc(C(=O)CCl)ccc1O2.
What is the InChIKey of methyl 7-(2-chloroacetyl)-9H-xanthene-2-carboxylate?
The InChIKey is VXGLGYWHAFAJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO4/c1-21-17(20)11-3-5-16-13(7-11)8-12-6-10(14(19)9-18)2-4-15(12)22-16/h2-7H,8-9H2,1H3.
What are the key properties of methyl 7-(2-chloroacetyl)-9H-xanthene-2-carboxylate?
methyl 7-(2-chloroacetyl)-9H-xanthene-2-carboxylate has a molecular weight of 316.74 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2-chloroacetyl)-9H-xanthene-2-carboxylate is sourced from PubChem (CID 154096327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).