(E)-3-[5-chloro-3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid

C15H17ClO5 — CID 104666607

IUPAC(E)-3-[5-chloro-3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid
SMILESCOc1cc(Cl)cc(/C=C/C(=O)O)c1OCC1CCCO1
InChIInChI=1S/C15H17ClO5/c1-19-13-8-11(16)7-10(4-5-14(17)18)15(13)21-9-12-3-2-6-20-12/h4-5,7-8,12H,2-3,6,9H2,1H3,(H,17,18)/b5-4+
InChIKeyOENUMLWAGRBLLW-SNAWJCMRSA-N
MW312.75 g/mol
LogP3.00
Rot. Bonds6

About (E)-3-[5-chloro-3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid

(E)-3-[5-chloro-3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 104666607) has the molecular formula C15H17ClO5 and a molecular weight of 312.75 g/mol. Its IUPAC name is (E)-3-[5-chloro-3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID104666607
Molecular FormulaC15H17ClO5
Molecular Weight312.75 g/mol
Exact Mass312.08
IUPAC Name(E)-3-[5-chloro-3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid
SMILESCOc1cc(Cl)cc(/C=C/C(=O)O)c1OCC1CCCO1
InChIInChI=1S/C15H17ClO5/c1-19-13-8-11(16)7-10(4-5-14(17)18)15(13)21-9-12-3-2-6-20-12/h4-5,7-8,12H,2-3,6,9H2,1H3,(H,17,18)/b5-4+
InChIKeyOENUMLWAGRBLLW-SNAWJCMRSA-N
XLogP3.00
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(carboxymethoxy)-5-chloro-3-methoxyphenyl]prop-2-enoic acid
CID 57363162
(E)-3-[5-chloro-3-methoxy-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 104666589
2-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]oxolane
CID 113438848
(E)-3-[5-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 55200916
(E)-3-[5-chloro-2-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 104666638
(E)-3-[5-chloro-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 104666577
3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)benzoic acid
CID 43622570
3-[4-(2-methoxyethoxy)-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 68550789
(E)-3-[5-chloro-2-[methyl(oxolan-2-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 114858254
5-chloro-2-[(4-ethylmorpholin-2-yl)methoxy]-3-methoxybenzaldehyde
CID 104665518
(E)-3-[3,4-dimethoxy-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]prop-2-enoic acid
CID 1278640
2-amino-4-methoxy-5-(oxolan-2-ylmethoxy)benzoic acid
CID 43380107

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid (CID 104666607) is (E)-3-[5-chloro-3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid is COc1cc(Cl)cc(/C=C/C(=O)O)c1OCC1CCCO1.
What is the InChIKey of (E)-3-[5-chloro-3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is OENUMLWAGRBLLW-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H17ClO5/c1-19-13-8-11(16)7-10(4-5-14(17)18)15(13)21-9-12-3-2-6-20-12/h4-5,7-8,12H,2-3,6,9H2,1H3,(H,17,18)/b5-4+.
What are the key properties of (E)-3-[5-chloro-3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid?
(E)-3-[5-chloro-3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 312.75 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 104666607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).