(E)-3-[4-[3-fluoro-4-(2-methoxyethoxy)benzoyl]oxyphenyl]prop-2-enoic acid

C19H17FO6 — CID 140939823

IUPAC(E)-3-[4-[3-fluoro-4-(2-methoxyethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
SMILESCOCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)O)cc2)cc1F
InChIInChI=1S/C19H17FO6/c1-24-10-11-25-17-8-5-14(12-16(17)20)19(23)26-15-6-2-13(3-7-15)4-9-18(21)22/h2-9,12H,10-11H2,1H3,(H,21,22)/b9-4+
InChIKeyWSMWBNVETLTZCK-RUDMXATFSA-N
MW360.34 g/mol
LogP3.17
Rot. Bonds8

About (E)-3-[4-[3-fluoro-4-(2-methoxyethoxy)benzoyl]oxyphenyl]prop-2-enoic acid

(E)-3-[4-[3-fluoro-4-(2-methoxyethoxy)benzoyl]oxyphenyl]prop-2-enoic acid (PubChem CID 140939823) has the molecular formula C19H17FO6 and a molecular weight of 360.34 g/mol. Its IUPAC name is (E)-3-[4-[3-fluoro-4-(2-methoxyethoxy)benzoyl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-fluoro-4-(2-methoxyethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
PubChem CID140939823
Molecular FormulaC19H17FO6
Molecular Weight360.34 g/mol
Exact Mass360.10
IUPAC Name(E)-3-[4-[3-fluoro-4-(2-methoxyethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
SMILESCOCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)O)cc2)cc1F
InChIInChI=1S/C19H17FO6/c1-24-10-11-25-17-8-5-14(12-16(17)20)19(23)26-15-6-2-13(3-7-15)4-9-18(21)22/h2-9,12H,10-11H2,1H3,(H,21,22)/b9-4+
InChIKeyWSMWBNVETLTZCK-RUDMXATFSA-N
XLogP3.17
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70242776
3-[4-[3-methoxy-4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 173076265
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
(E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70287958
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
(4-methylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386436
(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 59850420
[4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 3-fluoro-4-(4,4,4-trifluorobutoxy)benzoate
CID 77222393
3-[4-(2,3-difluoro-4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 77274188
(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 66822705
[4-[7-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 102216477

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-fluoro-4-(2-methoxyethoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-fluoro-4-(2-methoxyethoxy)benzoyl]oxyphenyl]prop-2-enoic acid (CID 140939823) is (E)-3-[4-[3-fluoro-4-(2-methoxyethoxy)benzoyl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-fluoro-4-(2-methoxyethoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-fluoro-4-(2-methoxyethoxy)benzoyl]oxyphenyl]prop-2-enoic acid is COCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)O)cc2)cc1F.
What is the InChIKey of (E)-3-[4-[3-fluoro-4-(2-methoxyethoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The InChIKey is WSMWBNVETLTZCK-RUDMXATFSA-N. The full InChI is InChI=1S/C19H17FO6/c1-24-10-11-25-17-8-5-14(12-16(17)20)19(23)26-15-6-2-13(3-7-15)4-9-18(21)22/h2-9,12H,10-11H2,1H3,(H,21,22)/b9-4+.
What are the key properties of (E)-3-[4-[3-fluoro-4-(2-methoxyethoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
(E)-3-[4-[3-fluoro-4-(2-methoxyethoxy)benzoyl]oxyphenyl]prop-2-enoic acid has a molecular weight of 360.34 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-fluoro-4-(2-methoxyethoxy)benzoyl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 140939823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).