4-[2-[4-(4-fluorophenoxy)phenyl]cyclopropanecarbonyl]-3,5-dihydroxy-6,6-dipropylcyclohexa-2,4-dien-1-one

C28H29FO5 — CID 129220918

IUPAC4-[2-[4-(4-fluorophenoxy)phenyl]cyclopropanecarbonyl]-3,5-dihydroxy-6,6-dipropylcyclohexa-2,4-dien-1-one
SMILESCCCC1(CCC)C(=O)C=C(O)C(C(=O)C2CC2c2ccc(Oc3ccc(F)cc3)cc2)=C1O
InChIInChI=1S/C28H29FO5/c1-3-13-28(14-4-2)24(31)16-23(30)25(27(28)33)26(32)22-15-21(22)17-5-9-19(10-6-17)34-20-11-7-18(29)8-12-20/h5-12,16,21-22,30,33H,3-4,13-15H2,1-2H3
InChIKeyUETZOJJERQJSOG-UHFFFAOYSA-N
MW464.53 g/mol
LogP6.71
Rot. Bonds9

About 4-[2-[4-(4-fluorophenoxy)phenyl]cyclopropanecarbonyl]-3,5-dihydroxy-6,6-dipropylcyclohexa-2,4-dien-1-one

4-[2-[4-(4-fluorophenoxy)phenyl]cyclopropanecarbonyl]-3,5-dihydroxy-6,6-dipropylcyclohexa-2,4-dien-1-one (PubChem CID 129220918) has the molecular formula C28H29FO5 and a molecular weight of 464.53 g/mol. Its IUPAC name is 4-[2-[4-(4-fluorophenoxy)phenyl]cyclopropanecarbonyl]-3,5-dihydroxy-6,6-dipropylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-[2-[4-(4-fluorophenoxy)phenyl]cyclopropanecarbonyl]-3,5-dihydroxy-6,6-dipropylcyclohexa-2,4-dien-1-one
PubChem CID129220918
Molecular FormulaC28H29FO5
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name4-[2-[4-(4-fluorophenoxy)phenyl]cyclopropanecarbonyl]-3,5-dihydroxy-6,6-dipropylcyclohexa-2,4-dien-1-one
SMILESCCCC1(CCC)C(=O)C=C(O)C(C(=O)C2CC2c2ccc(Oc3ccc(F)cc3)cc2)=C1O
InChIInChI=1S/C28H29FO5/c1-3-13-28(14-4-2)24(31)16-23(30)25(27(28)33)26(32)22-15-21(22)17-5-9-19(10-6-17)34-20-11-7-18(29)8-12-20/h5-12,16,21-22,30,33H,3-4,13-15H2,1-2H3
InChIKeyUETZOJJERQJSOG-UHFFFAOYSA-N
XLogP6.71
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-fluorophenoxy)phenyl]cyclopropanecarbonyl]-3,5-dihydroxy-6,6-dipropylcyclohexa-2,4-dien-1-one?
The IUPAC name of 4-[2-[4-(4-fluorophenoxy)phenyl]cyclopropanecarbonyl]-3,5-dihydroxy-6,6-dipropylcyclohexa-2,4-dien-1-one (CID 129220918) is 4-[2-[4-(4-fluorophenoxy)phenyl]cyclopropanecarbonyl]-3,5-dihydroxy-6,6-dipropylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-[2-[4-(4-fluorophenoxy)phenyl]cyclopropanecarbonyl]-3,5-dihydroxy-6,6-dipropylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-[2-[4-(4-fluorophenoxy)phenyl]cyclopropanecarbonyl]-3,5-dihydroxy-6,6-dipropylcyclohexa-2,4-dien-1-one is CCCC1(CCC)C(=O)C=C(O)C(C(=O)C2CC2c2ccc(Oc3ccc(F)cc3)cc2)=C1O.
What is the InChIKey of 4-[2-[4-(4-fluorophenoxy)phenyl]cyclopropanecarbonyl]-3,5-dihydroxy-6,6-dipropylcyclohexa-2,4-dien-1-one?
The InChIKey is UETZOJJERQJSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FO5/c1-3-13-28(14-4-2)24(31)16-23(30)25(27(28)33)26(32)22-15-21(22)17-5-9-19(10-6-17)34-20-11-7-18(29)8-12-20/h5-12,16,21-22,30,33H,3-4,13-15H2,1-2H3.
What are the key properties of 4-[2-[4-(4-fluorophenoxy)phenyl]cyclopropanecarbonyl]-3,5-dihydroxy-6,6-dipropylcyclohexa-2,4-dien-1-one?
4-[2-[4-(4-fluorophenoxy)phenyl]cyclopropanecarbonyl]-3,5-dihydroxy-6,6-dipropylcyclohexa-2,4-dien-1-one has a molecular weight of 464.53 g/mol, XLogP of 6.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-fluorophenoxy)phenyl]cyclopropanecarbonyl]-3,5-dihydroxy-6,6-dipropylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 129220918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).