2,3,6-trifluoro-4-[(4-methylphenyl)methoxy]-5-[(E)-prop-1-enyl]benzoic acid

C18H15F3O3 — CID 148564495

IUPAC2,3,6-trifluoro-4-[(4-methylphenyl)methoxy]-5-[(E)-prop-1-enyl]benzoic acid
SMILESC/C=C/c1c(F)c(C(=O)O)c(F)c(F)c1OCc1ccc(C)cc1
InChIInChI=1S/C18H15F3O3/c1-3-4-12-14(19)13(18(22)23)15(20)16(21)17(12)24-9-11-7-5-10(2)6-8-11/h3-8H,9H2,1-2H3,(H,22,23)/b4-3+
InChIKeyMVQJYGAXSSZEAH-ONEGZZNKSA-N
MW336.31 g/mol
LogP4.72
Rot. Bonds5

About 2,3,6-trifluoro-4-[(4-methylphenyl)methoxy]-5-[(E)-prop-1-enyl]benzoic acid

2,3,6-trifluoro-4-[(4-methylphenyl)methoxy]-5-[(E)-prop-1-enyl]benzoic acid (PubChem CID 148564495) has the molecular formula C18H15F3O3 and a molecular weight of 336.31 g/mol. Its IUPAC name is 2,3,6-trifluoro-4-[(4-methylphenyl)methoxy]-5-[(E)-prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2,3,6-trifluoro-4-[(4-methylphenyl)methoxy]-5-[(E)-prop-1-enyl]benzoic acid
PubChem CID148564495
Molecular FormulaC18H15F3O3
Molecular Weight336.31 g/mol
Exact Mass336.10
IUPAC Name2,3,6-trifluoro-4-[(4-methylphenyl)methoxy]-5-[(E)-prop-1-enyl]benzoic acid
SMILESC/C=C/c1c(F)c(C(=O)O)c(F)c(F)c1OCc1ccc(C)cc1
InChIInChI=1S/C18H15F3O3/c1-3-4-12-14(19)13(18(22)23)15(20)16(21)17(12)24-9-11-7-5-10(2)6-8-11/h3-8H,9H2,1-2H3,(H,22,23)/b4-3+
InChIKeyMVQJYGAXSSZEAH-ONEGZZNKSA-N
XLogP4.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoyl chloride
CID 91682361
2,6-difluoro-3,4-bis(phenylmethoxy)-5-propan-2-yloxybenzoic acid
CID 166479784
(E)-3-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6283710
3-chloro-2-[(4-methylphenyl)methoxy]benzoic acid
CID 112612027
2-phenylmethoxy-3-prop-1-enylbenzoic acid
CID 71318162
2-[[2,3,5,6-tetrafluoro-4-[(4-methylphenyl)methoxy]phenyl]methoxy]isoindole-1,3-dione
CID 21337161
ethyl 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoate
CID 91682320
4-butoxy-2,3,5,6-tetrafluorobenzoic acid
CID 4771143
2-fluoro-6-methyl-3-phenylmethoxybenzoic acid
CID 67053712
4-[(4-cyanophenyl)methoxy]-2,3-difluoro-5-methylbenzoic acid
CID 171802044
2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid
CID 23538369
2-(4-methylphenyl)-1-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 61078269

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trifluoro-4-[(4-methylphenyl)methoxy]-5-[(E)-prop-1-enyl]benzoic acid?
The IUPAC name of 2,3,6-trifluoro-4-[(4-methylphenyl)methoxy]-5-[(E)-prop-1-enyl]benzoic acid (CID 148564495) is 2,3,6-trifluoro-4-[(4-methylphenyl)methoxy]-5-[(E)-prop-1-enyl]benzoic acid.
What is the SMILES notation for 2,3,6-trifluoro-4-[(4-methylphenyl)methoxy]-5-[(E)-prop-1-enyl]benzoic acid?
The canonical SMILES for 2,3,6-trifluoro-4-[(4-methylphenyl)methoxy]-5-[(E)-prop-1-enyl]benzoic acid is C/C=C/c1c(F)c(C(=O)O)c(F)c(F)c1OCc1ccc(C)cc1.
What is the InChIKey of 2,3,6-trifluoro-4-[(4-methylphenyl)methoxy]-5-[(E)-prop-1-enyl]benzoic acid?
The InChIKey is MVQJYGAXSSZEAH-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H15F3O3/c1-3-4-12-14(19)13(18(22)23)15(20)16(21)17(12)24-9-11-7-5-10(2)6-8-11/h3-8H,9H2,1-2H3,(H,22,23)/b4-3+.
What are the key properties of 2,3,6-trifluoro-4-[(4-methylphenyl)methoxy]-5-[(E)-prop-1-enyl]benzoic acid?
2,3,6-trifluoro-4-[(4-methylphenyl)methoxy]-5-[(E)-prop-1-enyl]benzoic acid has a molecular weight of 336.31 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trifluoro-4-[(4-methylphenyl)methoxy]-5-[(E)-prop-1-enyl]benzoic acid is sourced from PubChem (CID 148564495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).