(E)-3-[3-chloro-4-[(5-methyloxolan-2-yl)methoxy]phenyl]prop-2-enoic acid

C15H17ClO4 — CID 103135461

IUPAC(E)-3-[3-chloro-4-[(5-methyloxolan-2-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCC1CCC(COc2ccc(/C=C/C(=O)O)cc2Cl)O1
InChIInChI=1S/C15H17ClO4/c1-10-2-5-12(20-10)9-19-14-6-3-11(8-13(14)16)4-7-15(17)18/h3-4,6-8,10,12H,2,5,9H2,1H3,(H,17,18)/b7-4+
InChIKeyUIMYBVRVHMTUFB-QPJJXVBHSA-N
MW296.75 g/mol
LogP3.38
Rot. Bonds5

About (E)-3-[3-chloro-4-[(5-methyloxolan-2-yl)methoxy]phenyl]prop-2-enoic acid

(E)-3-[3-chloro-4-[(5-methyloxolan-2-yl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 103135461) has the molecular formula C15H17ClO4 and a molecular weight of 296.75 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[(5-methyloxolan-2-yl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-[(5-methyloxolan-2-yl)methoxy]phenyl]prop-2-enoic acid
PubChem CID103135461
Molecular FormulaC15H17ClO4
Molecular Weight296.75 g/mol
Exact Mass296.08
IUPAC Name(E)-3-[3-chloro-4-[(5-methyloxolan-2-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCC1CCC(COc2ccc(/C=C/C(=O)O)cc2Cl)O1
InChIInChI=1S/C15H17ClO4/c1-10-2-5-12(20-10)9-19-14-6-3-11(8-13(14)16)4-7-15(17)18/h3-4,6-8,10,12H,2,5,9H2,1H3,(H,17,18)/b7-4+
InChIKeyUIMYBVRVHMTUFB-QPJJXVBHSA-N
XLogP3.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.38
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-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-chlorophenyl]prop-2-enoic acid
CID 79563440
(E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid
CID 104648161
(E)-3-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472912
3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914652
3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid
CID 76939183
3-bromo-4-[(5-methyloxolan-2-yl)methoxy]benzaldehyde
CID 103134506
(E)-3-[4-(3-amino-3-oxopropoxy)-3-chlorophenyl]prop-2-enoic acid
CID 55207743
2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid
CID 76914346
3-(3-chloro-4-ethoxyphenyl)prop-2-enoyl chloride
CID 131846945
(E)-3-[3-fluoro-2-[(5-methyloxolan-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 103135474
3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900841
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-[3-chloro-4-[(5-methyloxolan-2-yl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-4-[(5-methyloxolan-2-yl)methoxy]phenyl]prop-2-enoic acid (CID 103135461) is (E)-3-[3-chloro-4-[(5-methyloxolan-2-yl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-4-[(5-methyloxolan-2-yl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-4-[(5-methyloxolan-2-yl)methoxy]phenyl]prop-2-enoic acid is CC1CCC(COc2ccc(/C=C/C(=O)O)cc2Cl)O1.
What is the InChIKey of (E)-3-[3-chloro-4-[(5-methyloxolan-2-yl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is UIMYBVRVHMTUFB-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H17ClO4/c1-10-2-5-12(20-10)9-19-14-6-3-11(8-13(14)16)4-7-15(17)18/h3-4,6-8,10,12H,2,5,9H2,1H3,(H,17,18)/b7-4+.
What are the key properties of (E)-3-[3-chloro-4-[(5-methyloxolan-2-yl)methoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-4-[(5-methyloxolan-2-yl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 296.75 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-[(5-methyloxolan-2-yl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 103135461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).