(3-chloro-4,5-dimethoxyphenyl) propanoate

C11H13ClO4 — CID 130431285

IUPAC(3-chloro-4,5-dimethoxyphenyl) propanoate
SMILESCCC(=O)Oc1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C11H13ClO4/c1-4-10(13)16-7-5-8(12)11(15-3)9(6-7)14-2/h5-6H,4H2,1-3H3
InChIKeyQRPWMIIVOOKLBX-UHFFFAOYSA-N
MW244.67 g/mol
LogP2.67
Rot. Bonds4

About (3-chloro-4,5-dimethoxyphenyl) propanoate

(3-chloro-4,5-dimethoxyphenyl) propanoate (PubChem CID 130431285) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is (3-chloro-4,5-dimethoxyphenyl) propanoate.

Molecular Properties

Compound Name(3-chloro-4,5-dimethoxyphenyl) propanoate
PubChem CID130431285
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Name(3-chloro-4,5-dimethoxyphenyl) propanoate
SMILESCCC(=O)Oc1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C11H13ClO4/c1-4-10(13)16-7-5-8(12)11(15-3)9(6-7)14-2/h5-6H,4H2,1-3H3
InChIKeyQRPWMIIVOOKLBX-UHFFFAOYSA-N
XLogP2.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-5-methoxyphenyl) propanoate
CID 91527041
(2-chloro-6-methoxyphenyl) propanoate
CID 67392608
[3-(2,6-dimethoxyphenyl)phenyl] propanoate
CID 142465207
(3,4,5-trimethoxyphenyl) 2-methylbutanoate
CID 91873545
tert-butyl N-[2-(3-chloro-4,5-dimethoxyphenoxy)ethyl]carbamate
CID 142702396
[3-(2,3-dimethoxyphenyl)phenyl] propanoate
CID 142465184
1-(3-chloro-5-ethoxy-4-methoxyphenyl)propan-1-one
CID 83952614
1-(3-chloro-4,5-dimethoxyphenyl)-2-propoxyethanone
CID 79567841
[3,5-dichloro-4-[3-chloro-4-(2-methylpropanoylamino)phenoxy]phenyl] propanoate
CID 91003031
(3,4,5-trimethoxyphenyl) prop-2-enoate
CID 100954582
N-(2-chloro-4,6-dimethoxyphenyl)propanamide
CID 38114192
[4-hydroxy-3-methoxy-5-[2-(4-methylphenyl)ethyl]phenyl] propanoate
CID 174838612

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4,5-dimethoxyphenyl) propanoate?
The IUPAC name of (3-chloro-4,5-dimethoxyphenyl) propanoate (CID 130431285) is (3-chloro-4,5-dimethoxyphenyl) propanoate.
What is the SMILES notation for (3-chloro-4,5-dimethoxyphenyl) propanoate?
The canonical SMILES for (3-chloro-4,5-dimethoxyphenyl) propanoate is CCC(=O)Oc1cc(Cl)c(OC)c(OC)c1.
What is the InChIKey of (3-chloro-4,5-dimethoxyphenyl) propanoate?
The InChIKey is QRPWMIIVOOKLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4/c1-4-10(13)16-7-5-8(12)11(15-3)9(6-7)14-2/h5-6H,4H2,1-3H3.
What are the key properties of (3-chloro-4,5-dimethoxyphenyl) propanoate?
(3-chloro-4,5-dimethoxyphenyl) propanoate has a molecular weight of 244.67 g/mol, XLogP of 2.67, 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) propanoate is sourced from PubChem (CID 130431285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).