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

C27H19NO4 — CID 10669858

IUPAC2-hydroxy-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)/C=C/c2ccc(/C=C/c3ccc4ccccc4n3)cc2)c1O
InChIInChI=1S/C27H19NO4/c29-25(22-5-3-6-23(26(22)30)27(31)32)17-13-19-10-8-18(9-11-19)12-15-21-16-14-20-4-1-2-7-24(20)28-21/h1-17,30H,(H,31,32)/b15-12+,17-13+
InChIKeyXYDDTGWBQPOONX-KDOCSACZSA-N
MW421.45 g/mol
LogP5.71
Rot. Bonds6

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

2-hydroxy-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid (PubChem CID 10669858) has the molecular formula C27H19NO4 and a molecular weight of 421.45 g/mol. Its IUPAC name is 2-hydroxy-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid
PubChem CID10669858
Molecular FormulaC27H19NO4
Molecular Weight421.45 g/mol
Exact Mass421.13
IUPAC Name2-hydroxy-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)/C=C/c2ccc(/C=C/c3ccc4ccccc4n3)cc2)c1O
InChIInChI=1S/C27H19NO4/c29-25(22-5-3-6-23(26(22)30)27(31)32)17-13-19-10-8-18(9-11-19)12-15-21-16-14-20-4-1-2-7-24(20)28-21/h1-17,30H,(H,31,32)/b15-12+,17-13+
InChIKeyXYDDTGWBQPOONX-KDOCSACZSA-N
XLogP5.71
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.45
LogP ≤ 55.71
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-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 2-hydroxy-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid (CID 10669858) is 2-hydroxy-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 2-hydroxy-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid is O=C(O)c1cccc(C(=O)/C=C/c2ccc(/C=C/c3ccc4ccccc4n3)cc2)c1O.
What is the InChIKey of 2-hydroxy-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid?
The InChIKey is XYDDTGWBQPOONX-KDOCSACZSA-N. The full InChI is InChI=1S/C27H19NO4/c29-25(22-5-3-6-23(26(22)30)27(31)32)17-13-19-10-8-18(9-11-19)12-15-21-16-14-20-4-1-2-7-24(20)28-21/h1-17,30H,(H,31,32)/b15-12+,17-13+.
What are the key properties of 2-hydroxy-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid?
2-hydroxy-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid has a molecular weight of 421.45 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 10669858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).