[1-(3-chlorophenyl)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate

C23H17ClO4 — CID 16568850

IUPAC[1-(3-chlorophenyl)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate
SMILESCC(OC(=O)C1c2ccccc2Oc2ccccc21)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C23H17ClO4/c1-14(22(25)15-7-6-8-16(24)13-15)27-23(26)21-17-9-2-4-11-19(17)28-20-12-5-3-10-18(20)21/h2-14,21H,1H3
InChIKeyNGYCGICPRAXAAV-UHFFFAOYSA-N
MW392.84 g/mol
LogP5.39
Rot. Bonds4

About [1-(3-chlorophenyl)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate

[1-(3-chlorophenyl)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate (PubChem CID 16568850) has the molecular formula C23H17ClO4 and a molecular weight of 392.84 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate
PubChem CID16568850
Molecular FormulaC23H17ClO4
Molecular Weight392.84 g/mol
Exact Mass392.08
IUPAC Name[1-(3-chlorophenyl)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate
SMILESCC(OC(=O)C1c2ccccc2Oc2ccccc21)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C23H17ClO4/c1-14(22(25)15-7-6-8-16(24)13-15)27-23(26)21-17-9-2-4-11-19(17)28-20-12-5-3-10-18(20)21/h2-14,21H,1H3
InChIKeyNGYCGICPRAXAAV-UHFFFAOYSA-N
XLogP5.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.84
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate
CID 3879037
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 26202065
1-(3-chlorophenyl)-2-(oxiran-2-ylmethoxy)propan-1-one
CID 57235151
(2R)-2-amino-1-(3-chlorophenyl)propan-1-one
CID 58665961
[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 27911555
[1-(3-nitroanilino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate
CID 4111552
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 16572954
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate
CID 4799567
1-(3-chlorophenyl)-2-(2-fluorophenoxy)propan-1-one
CID 43412974
[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 25350599
1-(3-chlorophenyl)-2-(2,3-dichlorophenoxy)propan-1-one
CID 60624707
3-amino-1-(3-chlorophenyl)-2-methyl-3-phenylpropan-1-one
CID 116599007

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate?
The IUPAC name of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate (CID 16568850) is [1-(3-chlorophenyl)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate.
What is the SMILES notation for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate?
The canonical SMILES for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate is CC(OC(=O)C1c2ccccc2Oc2ccccc21)C(=O)c1cccc(Cl)c1.
What is the InChIKey of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate?
The InChIKey is NGYCGICPRAXAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClO4/c1-14(22(25)15-7-6-8-16(24)13-15)27-23(26)21-17-9-2-4-11-19(17)28-20-12-5-3-10-18(20)21/h2-14,21H,1H3.
What are the key properties of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate?
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate has a molecular weight of 392.84 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 16568850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).