5-(4-chlorophenyl)-5-hydroxy-4-(naphthalen-2-ylmethyl)-3-(4-propan-2-ylphenyl)furan-2-one

C30H25ClO3 — CID 54427812

IUPAC5-(4-chlorophenyl)-5-hydroxy-4-(naphthalen-2-ylmethyl)-3-(4-propan-2-ylphenyl)furan-2-one
SMILESCC(C)c1ccc(C2=C(Cc3ccc4ccccc4c3)C(O)(c3ccc(Cl)cc3)OC2=O)cc1
InChIInChI=1S/C30H25ClO3/c1-19(2)21-9-11-23(12-10-21)28-27(18-20-7-8-22-5-3-4-6-24(22)17-20)30(33,34-29(28)32)25-13-15-26(31)16-14-25/h3-17,19,33H,18H2,1-2H3
InChIKeyWFJAXJQXRRADGX-UHFFFAOYSA-N
MW468.98 g/mol
LogP7.01
Rot. Bonds5

About 5-(4-chlorophenyl)-5-hydroxy-4-(naphthalen-2-ylmethyl)-3-(4-propan-2-ylphenyl)furan-2-one

5-(4-chlorophenyl)-5-hydroxy-4-(naphthalen-2-ylmethyl)-3-(4-propan-2-ylphenyl)furan-2-one (PubChem CID 54427812) has the molecular formula C30H25ClO3 and a molecular weight of 468.98 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-5-hydroxy-4-(naphthalen-2-ylmethyl)-3-(4-propan-2-ylphenyl)furan-2-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-5-hydroxy-4-(naphthalen-2-ylmethyl)-3-(4-propan-2-ylphenyl)furan-2-one
PubChem CID54427812
Molecular FormulaC30H25ClO3
Molecular Weight468.98 g/mol
Exact Mass468.15
IUPAC Name5-(4-chlorophenyl)-5-hydroxy-4-(naphthalen-2-ylmethyl)-3-(4-propan-2-ylphenyl)furan-2-one
SMILESCC(C)c1ccc(C2=C(Cc3ccc4ccccc4c3)C(O)(c3ccc(Cl)cc3)OC2=O)cc1
InChIInChI=1S/C30H25ClO3/c1-19(2)21-9-11-23(12-10-21)28-27(18-20-7-8-22-5-3-4-6-24(22)17-20)30(33,34-29(28)32)25-13-15-26(31)16-14-25/h3-17,19,33H,18H2,1-2H3
InChIKeyWFJAXJQXRRADGX-UHFFFAOYSA-N
XLogP7.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.98
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-5-hydroxy-4-(naphthalen-2-ylmethyl)-3-(4-propan-2-ylphenyl)furan-2-one?
The IUPAC name of 5-(4-chlorophenyl)-5-hydroxy-4-(naphthalen-2-ylmethyl)-3-(4-propan-2-ylphenyl)furan-2-one (CID 54427812) is 5-(4-chlorophenyl)-5-hydroxy-4-(naphthalen-2-ylmethyl)-3-(4-propan-2-ylphenyl)furan-2-one.
What is the SMILES notation for 5-(4-chlorophenyl)-5-hydroxy-4-(naphthalen-2-ylmethyl)-3-(4-propan-2-ylphenyl)furan-2-one?
The canonical SMILES for 5-(4-chlorophenyl)-5-hydroxy-4-(naphthalen-2-ylmethyl)-3-(4-propan-2-ylphenyl)furan-2-one is CC(C)c1ccc(C2=C(Cc3ccc4ccccc4c3)C(O)(c3ccc(Cl)cc3)OC2=O)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-5-hydroxy-4-(naphthalen-2-ylmethyl)-3-(4-propan-2-ylphenyl)furan-2-one?
The InChIKey is WFJAXJQXRRADGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClO3/c1-19(2)21-9-11-23(12-10-21)28-27(18-20-7-8-22-5-3-4-6-24(22)17-20)30(33,34-29(28)32)25-13-15-26(31)16-14-25/h3-17,19,33H,18H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-5-hydroxy-4-(naphthalen-2-ylmethyl)-3-(4-propan-2-ylphenyl)furan-2-one?
5-(4-chlorophenyl)-5-hydroxy-4-(naphthalen-2-ylmethyl)-3-(4-propan-2-ylphenyl)furan-2-one has a molecular weight of 468.98 g/mol, XLogP of 7.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-5-hydroxy-4-(naphthalen-2-ylmethyl)-3-(4-propan-2-ylphenyl)furan-2-one is sourced from PubChem (CID 54427812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).