(2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-(quinolin-7-ylmethoxy)phenyl]methylidene]pentanoic acid

C29H26FNO4 — CID 155531310

IUPAC(2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-(quinolin-7-ylmethoxy)phenyl]methylidene]pentanoic acid
SMILESCCC/C(=C\c1cc(OCc2ccc3cccnc3c2)ccc1OCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C29H26FNO4/c1-2-4-23(29(32)33)16-24-17-26(12-13-28(24)35-18-20-7-10-25(30)11-8-20)34-19-21-6-9-22-5-3-14-31-27(22)15-21/h3,5-17H,2,4,18-19H2,1H3,(H,32,33)/b23-16+
InChIKeyBDYHVNWATVXXLE-XQNSMLJCSA-N
MW471.53 g/mol
LogP6.80
Rot. Bonds10

About (2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-(quinolin-7-ylmethoxy)phenyl]methylidene]pentanoic acid

(2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-(quinolin-7-ylmethoxy)phenyl]methylidene]pentanoic acid (PubChem CID 155531310) has the molecular formula C29H26FNO4 and a molecular weight of 471.53 g/mol. Its IUPAC name is (2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-(quinolin-7-ylmethoxy)phenyl]methylidene]pentanoic acid.

Molecular Properties

Compound Name(2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-(quinolin-7-ylmethoxy)phenyl]methylidene]pentanoic acid
PubChem CID155531310
Molecular FormulaC29H26FNO4
Molecular Weight471.53 g/mol
Exact Mass471.18
IUPAC Name(2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-(quinolin-7-ylmethoxy)phenyl]methylidene]pentanoic acid
SMILESCCC/C(=C\c1cc(OCc2ccc3cccnc3c2)ccc1OCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C29H26FNO4/c1-2-4-23(29(32)33)16-24-17-26(12-13-28(24)35-18-20-7-10-25(30)11-8-20)34-19-21-6-9-22-5-3-14-31-27(22)15-21/h3,5-17H,2,4,18-19H2,1H3,(H,32,33)/b23-16+
InChIKeyBDYHVNWATVXXLE-XQNSMLJCSA-N
XLogP6.80
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.53
LogP ≤ 56.80
H-Bond Donors ≤ 51
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 (2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-(quinolin-7-ylmethoxy)phenyl]methylidene]pentanoic acid?
The IUPAC name of (2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-(quinolin-7-ylmethoxy)phenyl]methylidene]pentanoic acid (CID 155531310) is (2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-(quinolin-7-ylmethoxy)phenyl]methylidene]pentanoic acid.
What is the SMILES notation for (2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-(quinolin-7-ylmethoxy)phenyl]methylidene]pentanoic acid?
The canonical SMILES for (2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-(quinolin-7-ylmethoxy)phenyl]methylidene]pentanoic acid is CCC/C(=C\c1cc(OCc2ccc3cccnc3c2)ccc1OCc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-(quinolin-7-ylmethoxy)phenyl]methylidene]pentanoic acid?
The InChIKey is BDYHVNWATVXXLE-XQNSMLJCSA-N. The full InChI is InChI=1S/C29H26FNO4/c1-2-4-23(29(32)33)16-24-17-26(12-13-28(24)35-18-20-7-10-25(30)11-8-20)34-19-21-6-9-22-5-3-14-31-27(22)15-21/h3,5-17H,2,4,18-19H2,1H3,(H,32,33)/b23-16+.
What are the key properties of (2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-(quinolin-7-ylmethoxy)phenyl]methylidene]pentanoic acid?
(2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-(quinolin-7-ylmethoxy)phenyl]methylidene]pentanoic acid has a molecular weight of 471.53 g/mol, XLogP of 6.80, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-(quinolin-7-ylmethoxy)phenyl]methylidene]pentanoic acid is sourced from PubChem (CID 155531310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).