(E)-3-[2-chloro-6-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid

C14H15ClO4 — CID 113277042

IUPAC(E)-3-[2-chloro-6-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(Cl)cccc1OCC1CCOC1
InChIInChI=1S/C14H15ClO4/c15-12-2-1-3-13(11(12)4-5-14(16)17)19-9-10-6-7-18-8-10/h1-5,10H,6-9H2,(H,16,17)/b5-4+
InChIKeyCMYLXQMEFAUUAN-SNAWJCMRSA-N
MW282.72 g/mol
LogP2.85
Rot. Bonds5

About (E)-3-[2-chloro-6-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid

(E)-3-[2-chloro-6-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 113277042) has the molecular formula C14H15ClO4 and a molecular weight of 282.72 g/mol. Its IUPAC name is (E)-3-[2-chloro-6-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-6-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID113277042
Molecular FormulaC14H15ClO4
Molecular Weight282.72 g/mol
Exact Mass282.07
IUPAC Name(E)-3-[2-chloro-6-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(Cl)cccc1OCC1CCOC1
InChIInChI=1S/C14H15ClO4/c15-12-2-1-3-13(11(12)4-5-14(16)17)19-9-10-6-7-18-8-10/h1-5,10H,6-9H2,(H,16,17)/b5-4+
InChIKeyCMYLXQMEFAUUAN-SNAWJCMRSA-N
XLogP2.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 76983070
2-chloro-6-(oxolan-3-ylmethoxy)aniline
CID 104835038
(E)-3-[3-fluoro-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 112614259
(E)-3-[2-chloro-6-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 114321214
(E)-3-[2-chloro-6-[3-(cyclopropylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid
CID 114321206
(E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid
CID 114321220
3-chloro-4-(oxolan-3-ylmethoxy)benzoic acid
CID 61379805
(E)-3-[2-chloro-6-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 113277033
(E)-3-(2-but-3-ynoxy-6-chlorophenyl)prop-2-enoic acid
CID 114321169
(E)-3-(2-chloro-6-cycloheptyloxyphenyl)prop-2-enoic acid
CID 82928444
3-[3-[2-(oxolan-3-ylmethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 76909687
3-[3-bromo-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 76983063

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-6-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-6-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid (CID 113277042) is (E)-3-[2-chloro-6-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-6-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-6-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1c(Cl)cccc1OCC1CCOC1.
What is the InChIKey of (E)-3-[2-chloro-6-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is CMYLXQMEFAUUAN-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H15ClO4/c15-12-2-1-3-13(11(12)4-5-14(16)17)19-9-10-6-7-18-8-10/h1-5,10H,6-9H2,(H,16,17)/b5-4+.
What are the key properties of (E)-3-[2-chloro-6-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid?
(E)-3-[2-chloro-6-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 282.72 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-6-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 113277042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).