3-[4-(2-methoxyethoxy)-2-[2-nitro-5-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid

C19H16F3NO7 — CID 68549748

IUPAC3-[4-(2-methoxyethoxy)-2-[2-nitro-5-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid
SMILESCOCCOc1ccc(C=CC(=O)O)c(Oc2cc(C(F)(F)F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C19H16F3NO7/c1-28-8-9-29-14-5-2-12(3-7-18(24)25)16(11-14)30-17-10-13(19(20,21)22)4-6-15(17)23(26)27/h2-7,10-11H,8-9H2,1H3,(H,24,25)
InChIKeyQPMSOGDMNRXNLW-UHFFFAOYSA-N
MW427.33 g/mol
LogP4.53
Rot. Bonds9

About 3-[4-(2-methoxyethoxy)-2-[2-nitro-5-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid

3-[4-(2-methoxyethoxy)-2-[2-nitro-5-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid (PubChem CID 68549748) has the molecular formula C19H16F3NO7 and a molecular weight of 427.33 g/mol. Its IUPAC name is 3-[4-(2-methoxyethoxy)-2-[2-nitro-5-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2-methoxyethoxy)-2-[2-nitro-5-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid
PubChem CID68549748
Molecular FormulaC19H16F3NO7
Molecular Weight427.33 g/mol
Exact Mass427.09
IUPAC Name3-[4-(2-methoxyethoxy)-2-[2-nitro-5-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid
SMILESCOCCOc1ccc(C=CC(=O)O)c(Oc2cc(C(F)(F)F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C19H16F3NO7/c1-28-8-9-29-14-5-2-12(3-7-18(24)25)16(11-14)30-17-10-13(19(20,21)22)4-6-15(17)23(26)27/h2-7,10-11H,8-9H2,1H3,(H,24,25)
InChIKeyQPMSOGDMNRXNLW-UHFFFAOYSA-N
XLogP4.53
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(2-methoxyethoxy)-2-[(3-methyl-5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoic acid
CID 68550968
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid
CID 68545576
(E)-3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 68548203
(Z)-3-[4-[2-[2-[4-[(E)-2-carboxyethenyl]-3-methoxyphenoxy]ethoxy]ethoxy]-2-methoxyphenyl]prop-2-enoic acid
CID 89026724
3-[4-(2-methoxyethoxy)-2-phenylmethoxyphenyl]prop-2-enoic acid
CID 68550256
2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-nitrobenzene
CID 118410599
ethyl (E)-3-[4-(2-methoxyethoxy)-2-nitrophenyl]prop-2-enoate
CID 86617663
3-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77100285
(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoic acid
CID 68551388
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methyl-methoxyphosphinic acid
CID 173430513
3-[2-[2-(3,4-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 22683689
2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetic acid
CID 19932402

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyethoxy)-2-[2-nitro-5-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2-methoxyethoxy)-2-[2-nitro-5-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid (CID 68549748) is 3-[4-(2-methoxyethoxy)-2-[2-nitro-5-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2-methoxyethoxy)-2-[2-nitro-5-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2-methoxyethoxy)-2-[2-nitro-5-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid is COCCOc1ccc(C=CC(=O)O)c(Oc2cc(C(F)(F)F)ccc2[N+](=O)[O-])c1.
What is the InChIKey of 3-[4-(2-methoxyethoxy)-2-[2-nitro-5-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid?
The InChIKey is QPMSOGDMNRXNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO7/c1-28-8-9-29-14-5-2-12(3-7-18(24)25)16(11-14)30-17-10-13(19(20,21)22)4-6-15(17)23(26)27/h2-7,10-11H,8-9H2,1H3,(H,24,25).
What are the key properties of 3-[4-(2-methoxyethoxy)-2-[2-nitro-5-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid?
3-[4-(2-methoxyethoxy)-2-[2-nitro-5-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid has a molecular weight of 427.33 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyethoxy)-2-[2-nitro-5-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 68549748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).