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

C27H21NO5 — CID 10765514

IUPAC4-methoxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1C(=O)/C=C/c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C27H21NO5/c1-32-26-15-10-20(27(30)31)16-23(26)25(29)14-8-18-6-12-22(13-7-18)33-17-21-11-9-19-4-2-3-5-24(19)28-21/h2-16H,17H2,1H3,(H,30,31)/b14-8+
InChIKeyFLDYGLHLJSKGRL-RIYZIHGNSA-N
MW439.47 g/mol
LogP5.42
Rot. Bonds8

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

4-methoxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid (PubChem CID 10765514) has the molecular formula C27H21NO5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 4-methoxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
PubChem CID10765514
Molecular FormulaC27H21NO5
Molecular Weight439.47 g/mol
Exact Mass439.14
IUPAC Name4-methoxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1C(=O)/C=C/c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C27H21NO5/c1-32-26-15-10-20(27(30)31)16-23(26)25(29)14-8-18-6-12-22(13-7-18)33-17-21-11-9-19-4-2-3-5-24(19)28-21/h2-16H,17H2,1H3,(H,30,31)/b14-8+
InChIKeyFLDYGLHLJSKGRL-RIYZIHGNSA-N
XLogP5.42
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-methoxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 4-methoxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid (CID 10765514) is 4-methoxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-methoxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid is COc1ccc(C(=O)O)cc1C(=O)/C=C/c1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of 4-methoxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
The InChIKey is FLDYGLHLJSKGRL-RIYZIHGNSA-N. The full InChI is InChI=1S/C27H21NO5/c1-32-26-15-10-20(27(30)31)16-23(26)25(29)14-8-18-6-12-22(13-7-18)33-17-21-11-9-19-4-2-3-5-24(19)28-21/h2-16H,17H2,1H3,(H,30,31)/b14-8+.
What are the key properties of 4-methoxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
4-methoxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid has a molecular weight of 439.47 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 10765514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).