(3-chloro-4,5-dimethoxyphenyl)-(oxan-3-yl)methanone

C14H17ClO4 — CID 107135869

IUPAC(3-chloro-4,5-dimethoxyphenyl)-(oxan-3-yl)methanone
SMILESCOc1cc(C(=O)C2CCCOC2)cc(Cl)c1OC
InChIInChI=1S/C14H17ClO4/c1-17-12-7-10(6-11(15)14(12)18-2)13(16)9-4-3-5-19-8-9/h6-7,9H,3-5,8H2,1-2H3
InChIKeyAPRKCQVZODSPSV-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.97
Rot. Bonds4

About (3-chloro-4,5-dimethoxyphenyl)-(oxan-3-yl)methanone

(3-chloro-4,5-dimethoxyphenyl)-(oxan-3-yl)methanone (PubChem CID 107135869) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is (3-chloro-4,5-dimethoxyphenyl)-(oxan-3-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4,5-dimethoxyphenyl)-(oxan-3-yl)methanone
PubChem CID107135869
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Name(3-chloro-4,5-dimethoxyphenyl)-(oxan-3-yl)methanone
SMILESCOc1cc(C(=O)C2CCCOC2)cc(Cl)c1OC
InChIInChI=1S/C14H17ClO4/c1-17-12-7-10(6-11(15)14(12)18-2)13(16)9-4-3-5-19-8-9/h6-7,9H,3-5,8H2,1-2H3
InChIKeyAPRKCQVZODSPSV-UHFFFAOYSA-N
XLogP2.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-bromo-2-methoxyphenyl)-(oxan-3-yl)methanone
CID 63012190
(3,5-dichloro-4-methoxyphenyl)-piperidin-3-ylmethanone
CID 82550752
N-(3-chloro-4-methoxyphenyl)oxane-3-carboxamide
CID 110859516
(3-chlorophenyl)-(oxan-3-yl)methanone
CID 65332391
(3-chloro-4,5-dimethoxyphenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 51151969
oxan-3-yl(phenyl)methanone
CID 63011351
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499672
[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 124840112
(4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methanone
CID 107138527
3-chloro-4,5-dimethoxy-N-[(1S,2S)-2-methylcyclohexyl]benzamide
CID 9403796
N-(4-carbamothioyl-2-methoxyphenyl)oxane-3-carboxamide
CID 104849448
3-chloro-4-cyclopentyloxy-5-methoxybenzoic acid
CID 894048

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4,5-dimethoxyphenyl)-(oxan-3-yl)methanone?
The IUPAC name of (3-chloro-4,5-dimethoxyphenyl)-(oxan-3-yl)methanone (CID 107135869) is (3-chloro-4,5-dimethoxyphenyl)-(oxan-3-yl)methanone.
What is the SMILES notation for (3-chloro-4,5-dimethoxyphenyl)-(oxan-3-yl)methanone?
The canonical SMILES for (3-chloro-4,5-dimethoxyphenyl)-(oxan-3-yl)methanone is COc1cc(C(=O)C2CCCOC2)cc(Cl)c1OC.
What is the InChIKey of (3-chloro-4,5-dimethoxyphenyl)-(oxan-3-yl)methanone?
The InChIKey is APRKCQVZODSPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4/c1-17-12-7-10(6-11(15)14(12)18-2)13(16)9-4-3-5-19-8-9/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of (3-chloro-4,5-dimethoxyphenyl)-(oxan-3-yl)methanone?
(3-chloro-4,5-dimethoxyphenyl)-(oxan-3-yl)methanone has a molecular weight of 284.74 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4,5-dimethoxyphenyl)-(oxan-3-yl)methanone is sourced from PubChem (CID 107135869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).