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

C26H18ClNO5 — CID 10647618

IUPAC5-chloro-2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
SMILESO=C(O)c1cc(Cl)cc(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1O
InChIInChI=1S/C26H18ClNO5/c27-18-13-21(25(30)22(14-18)26(31)32)24(29)12-7-16-5-10-20(11-6-16)33-15-19-9-8-17-3-1-2-4-23(17)28-19/h1-14,30H,15H2,(H,31,32)/b12-7+
InChIKeyRLCNRWRACMSPHG-KPKJPENVSA-N
MW459.89 g/mol
LogP5.77
Rot. Bonds7

About 5-chloro-2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid

5-chloro-2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid (PubChem CID 10647618) has the molecular formula C26H18ClNO5 and a molecular weight of 459.89 g/mol. Its IUPAC name is 5-chloro-2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
PubChem CID10647618
Molecular FormulaC26H18ClNO5
Molecular Weight459.89 g/mol
Exact Mass459.09
IUPAC Name5-chloro-2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
SMILESO=C(O)c1cc(Cl)cc(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1O
InChIInChI=1S/C26H18ClNO5/c27-18-13-21(25(30)22(14-18)26(31)32)24(29)12-7-16-5-10-20(11-6-16)33-15-19-9-8-17-3-1-2-4-23(17)28-19/h1-14,30H,15H2,(H,31,32)/b12-7+
InChIKeyRLCNRWRACMSPHG-KPKJPENVSA-N
XLogP5.77
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.89
LogP ≤ 55.77
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

6-Chloro-2-(4-propoxyphenyl)quinoline-4-carboxylic acid
CID 1746237
6-chloro-4-oxo-2-(3-(2-(quinolin-2-yl)vinyl)phenyl)-4H-chromene-8-carboxylic acid
CID 9890153
3-(3-(2-Quinolinylmethyloxy)phenoxymethyl)benzoic acid
CID 9952064
4-oxo-2-(4-(2-(quinolin-2-yl)vinyl)phenyl)-4H-chromene-8-carboxylic acid
CID 10502162
2-[3-hydroxy-4-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 10503760
4-Oxo-2-[3-((E)-2-quinolin-2-yl-vinyl)-phenyl]-4H-chromene-8-carboxylic acid
CID 10526098
6-bromo-4-oxo-2-(3-(quinolin-2-ylmethoxy)phenyl)-4H-chromene-8-carboxylic acid
CID 10553494
4-oxo-2-(3-(quinolin-2-ylmethoxy)phenyl)-4H-chromene-8-carboxylic acid
CID 10574284
5-fluoro-2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
CID 10575236
4-oxo-2-(3-(2-(quinolin-2-yl)vinyl)phenyl)-4H-chromene-6-carboxylic acid
CID 10598159
5-Chloro-2-hydroxy-3-(3-(3-(2-(quinolin-2-yl)vinyl)phenyl)acryloyl)benzoic acid
CID 10647443
6-bromo-4-oxo-2-(4-(quinolin-2-ylmethoxy)phenyl)-4H-chromene-8-carboxylic acid
CID 10649109

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 5-chloro-2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid (CID 10647618) is 5-chloro-2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 5-chloro-2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 5-chloro-2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid is O=C(O)c1cc(Cl)cc(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1O.
What is the InChIKey of 5-chloro-2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
The InChIKey is RLCNRWRACMSPHG-KPKJPENVSA-N. The full InChI is InChI=1S/C26H18ClNO5/c27-18-13-21(25(30)22(14-18)26(31)32)24(29)12-7-16-5-10-20(11-6-16)33-15-19-9-8-17-3-1-2-4-23(17)28-19/h1-14,30H,15H2,(H,31,32)/b12-7+.
What are the key properties of 5-chloro-2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
5-chloro-2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid has a molecular weight of 459.89 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 10647618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).