oxan-4-yl 4-chloro-3-methoxybenzoate

C13H15ClO4 — CID 75496715

IUPACoxan-4-yl 4-chloro-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC2CCOCC2)ccc1Cl
InChIInChI=1S/C13H15ClO4/c1-16-12-8-9(2-3-11(12)14)13(15)18-10-4-6-17-7-5-10/h2-3,8,10H,4-7H2,1H3
InChIKeyOHWWIDDMOYXABU-UHFFFAOYSA-N
MW270.71 g/mol
LogP2.68
Rot. Bonds3

About oxan-4-yl 4-chloro-3-methoxybenzoate

oxan-4-yl 4-chloro-3-methoxybenzoate (PubChem CID 75496715) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is oxan-4-yl 4-chloro-3-methoxybenzoate.

Molecular Properties

Compound Nameoxan-4-yl 4-chloro-3-methoxybenzoate
PubChem CID75496715
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Nameoxan-4-yl 4-chloro-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC2CCOCC2)ccc1Cl
InChIInChI=1S/C13H15ClO4/c1-16-12-8-9(2-3-11(12)14)13(15)18-10-4-6-17-7-5-10/h2-3,8,10H,4-7H2,1H3
InChIKeyOHWWIDDMOYXABU-UHFFFAOYSA-N
XLogP2.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-3-methoxyphenyl)-cyclopropylmethanone
CID 79700352
oxolan-3-yl 3,4-dimethylbenzoate
CID 130399833
oxolan-3-yl 4-chloro-3-chlorosulfonylbenzoate
CID 65374535
3-methoxy-4-(oxan-4-yloxy)benzoic acid
CID 63935592
1-(4-chloro-3-methoxyphenyl)ethanone
CID 18699227
[(1R,3R)-3-(4-hydroxy-3-methoxybenzoyl)oxycyclopentyl] 4-hydroxy-3-methoxybenzoate
CID 67003249
(1-methylpiperidin-4-yl) 3,4-dimethoxybenzoate;hydrochloride
CID 2948697
[(3S)-oxolan-3-yl] 4-chlorobenzoate
CID 95615076
oxan-4-yl 2-chloro-5-chlorosulfonylbenzoate
CID 65374517
(1-methylpiperidin-4-yl) 4-amino-3-methoxybenzoate
CID 104783906
2-(4-chloro-3-methoxyphenyl)-2-oxoacetic acid
CID 131014896
(2S,3R)-3-[(4-chloro-3-methoxybenzoyl)amino]oxolane-2-carboxylic acid
CID 138057901

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 4-chloro-3-methoxybenzoate?
The IUPAC name of oxan-4-yl 4-chloro-3-methoxybenzoate (CID 75496715) is oxan-4-yl 4-chloro-3-methoxybenzoate.
What is the SMILES notation for oxan-4-yl 4-chloro-3-methoxybenzoate?
The canonical SMILES for oxan-4-yl 4-chloro-3-methoxybenzoate is COc1cc(C(=O)OC2CCOCC2)ccc1Cl.
What is the InChIKey of oxan-4-yl 4-chloro-3-methoxybenzoate?
The InChIKey is OHWWIDDMOYXABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c1-16-12-8-9(2-3-11(12)14)13(15)18-10-4-6-17-7-5-10/h2-3,8,10H,4-7H2,1H3.
What are the key properties of oxan-4-yl 4-chloro-3-methoxybenzoate?
oxan-4-yl 4-chloro-3-methoxybenzoate has a molecular weight of 270.71 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 4-chloro-3-methoxybenzoate is sourced from PubChem (CID 75496715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).