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

C26H19NO5 — CID 10836132

IUPAC2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1O
InChIInChI=1S/C26H19NO5/c28-24(21-5-3-6-22(25(21)29)26(30)31)15-10-17-8-13-20(14-9-17)32-16-19-12-11-18-4-1-2-7-23(18)27-19/h1-15,29H,16H2,(H,30,31)/b15-10+
InChIKeyHAWPNKMQRDDAER-XNTDXEJSSA-N
MW425.44 g/mol
LogP5.11
Rot. Bonds7

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

2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid (PubChem CID 10836132) has the molecular formula C26H19NO5 and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
PubChem CID10836132
Molecular FormulaC26H19NO5
Molecular Weight425.44 g/mol
Exact Mass425.13
IUPAC Name2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1O
InChIInChI=1S/C26H19NO5/c28-24(21-5-3-6-22(25(21)29)26(30)31)15-10-17-8-13-20(14-9-17)32-16-19-12-11-18-4-1-2-7-23(18)27-19/h1-15,29H,16H2,(H,30,31)/b15-10+
InChIKeyHAWPNKMQRDDAER-XNTDXEJSSA-N
XLogP5.11
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.44
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Veliflapon
CID 123723
2-(4-Ethoxyphenyl)quinoline-4-carboxylic acid
CID 673734
6,7,10-Trimethoxy-2-quinolin-2-ylbenzo[h]chromen-4-one
CID 141533890
S(alpha)-methyl-6-(2-quinolinylmethoxy)-2-naphthaleneacetic acid
CID 129863
2-(4-Propoxyphenyl)quinoline-4-carboxylic acid
CID 1913233
Methyl 2-(3,3-dimethyl-1-phenylbutyl)-4-(quinolin-2-ylmethoxy)benzoate
CID 70696345
2-(2,4-Diethoxyphenyl)quinoline-4-carboxylic acid
CID 753136
4-(2-((7-(Quinolin-2-ylmethoxy)naphthalen-2-yl)methoxy)ethyl)benzoic acid
CID 9804436
4-[3-[7-(2-Quinolinylmethoxy)-2-naphthyloxy]propyl]benzoic acid
CID 9847235
6-chloro-4-oxo-2-(3-(2-(quinolin-2-yl)vinyl)phenyl)-4H-chromene-8-carboxylic acid
CID 9890153
3-{2-Methyl-4-oxo-7-[3-(quinolin-2-ylmethoxy)-benzyloxy]-chroman-2-yl}-propionic acid
CID 9935613
3-(3-(2-Quinolinylmethyloxy)phenoxymethyl)benzoic acid
CID 9952064

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid (CID 10836132) is 2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid is O=C(O)c1cccc(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1O.
What is the InChIKey of 2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
The InChIKey is HAWPNKMQRDDAER-XNTDXEJSSA-N. The full InChI is InChI=1S/C26H19NO5/c28-24(21-5-3-6-22(25(21)29)26(30)31)15-10-17-8-13-20(14-9-17)32-16-19-12-11-18-4-1-2-7-23(18)27-19/h1-15,29H,16H2,(H,30,31)/b15-10+.
What are the key properties of 2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid has a molecular weight of 425.44 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 10836132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).