3-(3-chloro-4-methoxyphenyl)-4-[4-(quinolin-2-ylmethoxy)phenyl]-2H-furan-5-one

C27H20ClNO4 — CID 58368006

IUPAC3-(3-chloro-4-methoxyphenyl)-4-[4-(quinolin-2-ylmethoxy)phenyl]-2H-furan-5-one
SMILESCOc1ccc(C2=C(c3ccc(OCc4ccc5ccccc5n4)cc3)C(=O)OC2)cc1Cl
InChIInChI=1S/C27H20ClNO4/c1-31-25-13-9-19(14-23(25)28)22-16-33-27(30)26(22)18-7-11-21(12-8-18)32-15-20-10-6-17-4-2-3-5-24(17)29-20/h2-14H,15-16H2,1H3
InChIKeyHOYMLZHAGWGHNR-UHFFFAOYSA-N
MW457.91 g/mol
LogP5.94
Rot. Bonds6

About 3-(3-chloro-4-methoxyphenyl)-4-[4-(quinolin-2-ylmethoxy)phenyl]-2H-furan-5-one

3-(3-chloro-4-methoxyphenyl)-4-[4-(quinolin-2-ylmethoxy)phenyl]-2H-furan-5-one (PubChem CID 58368006) has the molecular formula C27H20ClNO4 and a molecular weight of 457.91 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-4-[4-(quinolin-2-ylmethoxy)phenyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-4-[4-(quinolin-2-ylmethoxy)phenyl]-2H-furan-5-one
PubChem CID58368006
Molecular FormulaC27H20ClNO4
Molecular Weight457.91 g/mol
Exact Mass457.11
IUPAC Name3-(3-chloro-4-methoxyphenyl)-4-[4-(quinolin-2-ylmethoxy)phenyl]-2H-furan-5-one
SMILESCOc1ccc(C2=C(c3ccc(OCc4ccc5ccccc5n4)cc3)C(=O)OC2)cc1Cl
InChIInChI=1S/C27H20ClNO4/c1-31-25-13-9-19(14-23(25)28)22-16-33-27(30)26(22)18-7-11-21(12-8-18)32-15-20-10-6-17-4-2-3-5-24(17)29-20/h2-14H,15-16H2,1H3
InChIKeyHOYMLZHAGWGHNR-UHFFFAOYSA-N
XLogP5.94
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.91
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-4-[4-(quinolin-2-ylmethoxy)phenyl]-2H-furan-5-one?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-4-[4-(quinolin-2-ylmethoxy)phenyl]-2H-furan-5-one (CID 58368006) is 3-(3-chloro-4-methoxyphenyl)-4-[4-(quinolin-2-ylmethoxy)phenyl]-2H-furan-5-one.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-4-[4-(quinolin-2-ylmethoxy)phenyl]-2H-furan-5-one?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-4-[4-(quinolin-2-ylmethoxy)phenyl]-2H-furan-5-one is COc1ccc(C2=C(c3ccc(OCc4ccc5ccccc5n4)cc3)C(=O)OC2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-4-[4-(quinolin-2-ylmethoxy)phenyl]-2H-furan-5-one?
The InChIKey is HOYMLZHAGWGHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClNO4/c1-31-25-13-9-19(14-23(25)28)22-16-33-27(30)26(22)18-7-11-21(12-8-18)32-15-20-10-6-17-4-2-3-5-24(17)29-20/h2-14H,15-16H2,1H3.
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-4-[4-(quinolin-2-ylmethoxy)phenyl]-2H-furan-5-one?
3-(3-chloro-4-methoxyphenyl)-4-[4-(quinolin-2-ylmethoxy)phenyl]-2H-furan-5-one has a molecular weight of 457.91 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-4-[4-(quinolin-2-ylmethoxy)phenyl]-2H-furan-5-one is sourced from PubChem (CID 58368006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).