2-[3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid

C26H19NO4 — CID 54238934

IUPAC2-[3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)C=Cc1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C26H19NO4/c28-25(22-6-2-3-7-23(22)26(29)30)16-11-18-9-14-21(15-10-18)31-17-20-13-12-19-5-1-4-8-24(19)27-20/h1-16H,17H2,(H,29,30)
InChIKeyQOPFKXVYVLMQQY-UHFFFAOYSA-N
MW409.44 g/mol
LogP5.41
Rot. Bonds7

About 2-[3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid

2-[3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid (PubChem CID 54238934) has the molecular formula C26H19NO4 and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-[3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
PubChem CID54238934
Molecular FormulaC26H19NO4
Molecular Weight409.44 g/mol
Exact Mass409.13
IUPAC Name2-[3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)C=Cc1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C26H19NO4/c28-25(22-6-2-3-7-23(22)26(29)30)16-11-18-9-14-21(15-10-18)31-17-20-13-12-19-5-1-4-8-24(19)27-20/h1-16H,17H2,(H,29,30)
InChIKeyQOPFKXVYVLMQQY-UHFFFAOYSA-N
XLogP5.41
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.44
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-(quinolin-2-ylmethoxy)benzoic acid
CID 110168584
4-[4-(quinolin-2-ylmethoxy)phenyl]benzoic acid
CID 168875197
2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]benzoic acid
CID 127260328
2-methyl-4-(quinolin-2-ylmethoxy)benzoic acid
CID 67896812
4-(quinolin-2-ylmethoxy)benzoyl chloride
CID 19762439
2-[[4-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline
CID 19808901
2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
CID 22616027
1,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pentan-3-one
CID 10792807
N-[4-(quinolin-2-ylmethoxy)phenyl]acetamide
CID 2747568
3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioic S-acid
CID 19069087
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
5-[4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid
CID 14742700

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 2-[3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid (CID 54238934) is 2-[3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 2-[3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 2-[3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid is O=C(O)c1ccccc1C(=O)C=Cc1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of 2-[3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
The InChIKey is QOPFKXVYVLMQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO4/c28-25(22-6-2-3-7-23(22)26(29)30)16-11-18-9-14-21(15-10-18)31-17-20-13-12-19-5-1-4-8-24(19)27-20/h1-16H,17H2,(H,29,30).
What are the key properties of 2-[3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
2-[3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid has a molecular weight of 409.44 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 54238934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).