3-[2-[[4-(2-quinolin-2-ylethenyl)phenoxy]methyl]phenyl]prop-2-enoic acid

C27H21NO3 — CID 90875996

IUPAC3-[2-[[4-(2-quinolin-2-ylethenyl)phenoxy]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccccc1COc1ccc(C=Cc2ccc3ccccc3n2)cc1
InChIInChI=1S/C27H21NO3/c29-27(30)18-13-21-5-1-2-7-23(21)19-31-25-16-10-20(11-17-25)9-14-24-15-12-22-6-3-4-8-26(22)28-24/h1-18H,19H2,(H,29,30)
InChIKeyBKQYVGWFKBNFRE-UHFFFAOYSA-N
MW407.47 g/mol
LogP6.08
Rot. Bonds7

About 3-[2-[[4-(2-quinolin-2-ylethenyl)phenoxy]methyl]phenyl]prop-2-enoic acid

3-[2-[[4-(2-quinolin-2-ylethenyl)phenoxy]methyl]phenyl]prop-2-enoic acid (PubChem CID 90875996) has the molecular formula C27H21NO3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-[2-[[4-(2-quinolin-2-ylethenyl)phenoxy]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[[4-(2-quinolin-2-ylethenyl)phenoxy]methyl]phenyl]prop-2-enoic acid
PubChem CID90875996
Molecular FormulaC27H21NO3
Molecular Weight407.47 g/mol
Exact Mass407.15
IUPAC Name3-[2-[[4-(2-quinolin-2-ylethenyl)phenoxy]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccccc1COc1ccc(C=Cc2ccc3ccccc3n2)cc1
InChIInChI=1S/C27H21NO3/c29-27(30)18-13-21-5-1-2-7-23(21)19-31-25-16-10-20(11-17-25)9-14-24-15-12-22-6-3-4-8-26(22)28-24/h1-18H,19H2,(H,29,30)
InChIKeyBKQYVGWFKBNFRE-UHFFFAOYSA-N
XLogP6.08
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 56.08
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

2-[4-(2-quinolin-2-ylethenyl)phenoxy]acetic acid
CID 4998938
3-[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]propanoic acid
CID 52614181
methane;2-[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid;2-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]acetic acid;2-[2-[2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]phenyl]acetic acid
CID 158388471
2-[2-(4-dodecoxyphenyl)ethenyl]quinoline
CID 54189264
2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid;(E)-3-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenyl]prop-2-enoic acid;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenyl]methoxy]phenyl]acetic acid;2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline
CID 161404920
methyl 2-methyl-6-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]benzoate
CID 90826345
2-[(E)-2-phenylethenyl]quinoline;sulfuric acid
CID 75366284
3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900836
4-(2-benzo[f]quinolin-3-ylethenyl)phenol
CID 137229369
4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenol
CID 137229184
3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 77010285
2-[3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
CID 54238934

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(2-quinolin-2-ylethenyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[[4-(2-quinolin-2-ylethenyl)phenoxy]methyl]phenyl]prop-2-enoic acid (CID 90875996) is 3-[2-[[4-(2-quinolin-2-ylethenyl)phenoxy]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[[4-(2-quinolin-2-ylethenyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[[4-(2-quinolin-2-ylethenyl)phenoxy]methyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccccc1COc1ccc(C=Cc2ccc3ccccc3n2)cc1.
What is the InChIKey of 3-[2-[[4-(2-quinolin-2-ylethenyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
The InChIKey is BKQYVGWFKBNFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO3/c29-27(30)18-13-21-5-1-2-7-23(21)19-31-25-16-10-20(11-17-25)9-14-24-15-12-22-6-3-4-8-26(22)28-24/h1-18H,19H2,(H,29,30).
What are the key properties of 3-[2-[[4-(2-quinolin-2-ylethenyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
3-[2-[[4-(2-quinolin-2-ylethenyl)phenoxy]methyl]phenyl]prop-2-enoic acid has a molecular weight of 407.47 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(2-quinolin-2-ylethenyl)phenoxy]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 90875996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).