[2-(dimethylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate

C18H17NO4 — CID 2097263

IUPAC[2-(dimethylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESCN(C)C(=O)COC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C18H17NO4/c1-19(2)16(20)11-22-18(21)17-12-7-3-5-9-14(12)23-15-10-6-4-8-13(15)17/h3-10,17H,11H2,1-2H3
InChIKeyDIDMEDICLXYRFQ-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.56
Rot. Bonds3

About [2-(dimethylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate

[2-(dimethylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate (PubChem CID 2097263) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate
PubChem CID2097263
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESCN(C)C(=O)COC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C18H17NO4/c1-19(2)16(20)11-22-18(21)17-12-7-3-5-9-14(12)23-15-10-6-4-8-13(15)17/h3-10,17H,11H2,1-2H3
InChIKeyDIDMEDICLXYRFQ-UHFFFAOYSA-N
XLogP2.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Propantheline
CID 4934
Propantheline Bromide
CID 9279
Methantheline Bromide
CID 5883
Methantheline
CID 4097
N,N-diethyl-9H-xanthene-9-carboxamide
CID 669620
Xanthene-9-carboxylic acid, 2-(diethylamino)ethyl ester, hydrochloride
CID 214169
(2-amino-2-oxoethyl) 9H-xanthene-9-carboxylate
CID 2380057
N,N-dipropyl-9H-xanthene-9-carboxamide
CID 742979
ethyl 2-(9H-xanthene-9-carbonylamino)acetate
CID 1931819
Fce-20696
CID 198602
2-dimethylaminoethyl 6H-benzo[c]chromene-6-carboxylate
CID 198603
N,N-dimethyl-2-[(2-oxo-3-phenyl-2H-chromen-7-yl)oxy]acetamide
CID 1242771

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate (CID 2097263) is [2-(dimethylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate is CN(C)C(=O)COC(=O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate?
The InChIKey is DIDMEDICLXYRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-19(2)16(20)11-22-18(21)17-12-7-3-5-9-14(12)23-15-10-6-4-8-13(15)17/h3-10,17H,11H2,1-2H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate?
[2-(dimethylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 2097263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).