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

C28H21NO4 — CID 10646529

IUPAC2-hydroxy-5-methyl-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid
SMILESCc1cc(C(=O)O)c(O)c(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1
InChIInChI=1S/C28H21NO4/c1-18-15-23(27(31)24(16-18)28(32)33)26(30)14-10-20-6-4-5-19(17-20)9-12-22-13-11-21-7-2-3-8-25(21)29-22/h2-17,31H,1H3,(H,32,33)/b12-9+,14-10+
InChIKeyVZXSJDNSOOGZCG-USTLKGCXSA-N
MW435.48 g/mol
LogP6.01
Rot. Bonds6

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

2-hydroxy-5-methyl-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid (PubChem CID 10646529) has the molecular formula C28H21NO4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-hydroxy-5-methyl-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-methyl-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid
PubChem CID10646529
Molecular FormulaC28H21NO4
Molecular Weight435.48 g/mol
Exact Mass435.15
IUPAC Name2-hydroxy-5-methyl-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid
SMILESCc1cc(C(=O)O)c(O)c(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1
InChIInChI=1S/C28H21NO4/c1-18-15-23(27(31)24(16-18)28(32)33)26(30)14-10-20-6-4-5-19(17-20)9-12-22-13-11-21-7-2-3-8-25(21)29-22/h2-17,31H,1H3,(H,32,33)/b12-9+,14-10+
InChIKeyVZXSJDNSOOGZCG-USTLKGCXSA-N
XLogP6.01
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 56.01
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 2-hydroxy-5-methyl-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-methyl-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid (CID 10646529) is 2-hydroxy-5-methyl-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-methyl-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-methyl-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid is Cc1cc(C(=O)O)c(O)c(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1.
What is the InChIKey of 2-hydroxy-5-methyl-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid?
The InChIKey is VZXSJDNSOOGZCG-USTLKGCXSA-N. The full InChI is InChI=1S/C28H21NO4/c1-18-15-23(27(31)24(16-18)28(32)33)26(30)14-10-20-6-4-5-19(17-20)9-12-22-13-11-21-7-2-3-8-25(21)29-22/h2-17,31H,1H3,(H,32,33)/b12-9+,14-10+.
What are the key properties of 2-hydroxy-5-methyl-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid?
2-hydroxy-5-methyl-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid has a molecular weight of 435.48 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-methyl-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 10646529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).