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

C27H18ClNO4 — CID 10647443

IUPAC5-chloro-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid
SMILESO=C(O)c1cc(Cl)cc(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1O
InChIInChI=1S/C27H18ClNO4/c28-20-15-22(26(31)23(16-20)27(32)33)25(30)13-9-18-5-3-4-17(14-18)8-11-21-12-10-19-6-1-2-7-24(19)29-21/h1-16,31H,(H,32,33)/b11-8+,13-9+
InChIKeyQNKLTIIDWGBTQS-BLTLMDCKSA-N
MW455.90 g/mol
LogP6.36
Rot. Bonds6

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

5-chloro-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid (PubChem CID 10647443) has the molecular formula C27H18ClNO4 and a molecular weight of 455.90 g/mol. Its IUPAC name is 5-chloro-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid
PubChem CID10647443
Molecular FormulaC27H18ClNO4
Molecular Weight455.90 g/mol
Exact Mass455.09
IUPAC Name5-chloro-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid
SMILESO=C(O)c1cc(Cl)cc(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1O
InChIInChI=1S/C27H18ClNO4/c28-20-15-22(26(31)23(16-20)27(32)33)25(30)13-9-18-5-3-4-17(14-18)8-11-21-12-10-19-6-1-2-7-24(19)29-21/h1-16,31H,(H,32,33)/b11-8+,13-9+
InChIKeyQNKLTIIDWGBTQS-BLTLMDCKSA-N
XLogP6.36
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.90
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 5-chloro-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid (CID 10647443) is 5-chloro-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 5-chloro-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 5-chloro-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid is O=C(O)c1cc(Cl)cc(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1O.
What is the InChIKey of 5-chloro-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid?
The InChIKey is QNKLTIIDWGBTQS-BLTLMDCKSA-N. The full InChI is InChI=1S/C27H18ClNO4/c28-20-15-22(26(31)23(16-20)27(32)33)25(30)13-9-18-5-3-4-17(14-18)8-11-21-12-10-19-6-1-2-7-24(19)29-21/h1-16,31H,(H,32,33)/b11-8+,13-9+.
What are the key properties of 5-chloro-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid?
5-chloro-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid has a molecular weight of 455.90 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 10647443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).