3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid

C35H26N2O4 — CID 10816227

IUPAC3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=C(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C35H26N2O4/c38-35(39)21-32(24-11-17-30(18-12-24)40-22-28-15-9-26-5-1-3-7-33(26)36-28)25-13-19-31(20-14-25)41-23-29-16-10-27-6-2-4-8-34(27)37-29/h1-21H,22-23H2,(H,38,39)
InChIKeyNROKODKBRFKKBM-UHFFFAOYSA-N
MW538.60 g/mol
LogP7.46
Rot. Bonds9

About 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid

3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 10816227) has the molecular formula C35H26N2O4 and a molecular weight of 538.60 g/mol. Its IUPAC name is 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID10816227
Molecular FormulaC35H26N2O4
Molecular Weight538.60 g/mol
Exact Mass538.19
IUPAC Name3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=C(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C35H26N2O4/c38-35(39)21-32(24-11-17-30(18-12-24)40-22-28-15-9-26-5-1-3-7-33(26)36-28)25-13-19-31(20-14-25)41-23-29-16-10-27-6-2-4-8-34(27)37-29/h1-21H,22-23H2,(H,38,39)
InChIKeyNROKODKBRFKKBM-UHFFFAOYSA-N
XLogP7.46
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid (CID 10816227) is 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid is O=C(O)C=C(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is NROKODKBRFKKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N2O4/c38-35(39)21-32(24-11-17-30(18-12-24)40-22-28-15-9-26-5-1-3-7-33(26)36-28)25-13-19-31(20-14-25)41-23-29-16-10-27-6-2-4-8-34(27)37-29/h1-21H,22-23H2,(H,38,39).
What are the key properties of 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid?
3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 538.60 g/mol, XLogP of 7.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 10816227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).