3-[(4-chlorophenyl)-(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

C27H27ClO4 — CID 13275321

IUPAC3-[(4-chlorophenyl)-(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1ccc(C(c2ccc(Cl)cc2)c2ccc(C(C)C)cc(=O)c2O)c(O)c(=O)c1
InChIInChI=1S/C27H27ClO4/c1-15(2)18-7-11-21(26(31)23(29)13-18)25(17-5-9-20(28)10-6-17)22-12-8-19(16(3)4)14-24(30)27(22)32/h5-16,25H,1-4H3,(H,29,31)(H,30,32)
InChIKeyOWFKCIYIXVVIFP-UHFFFAOYSA-N
MW450.96 g/mol
LogP5.90
Rot. Bonds5

About 3-[(4-chlorophenyl)-(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

3-[(4-chlorophenyl)-(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 13275321) has the molecular formula C27H27ClO4 and a molecular weight of 450.96 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID13275321
Molecular FormulaC27H27ClO4
Molecular Weight450.96 g/mol
Exact Mass450.16
IUPAC Name3-[(4-chlorophenyl)-(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1ccc(C(c2ccc(Cl)cc2)c2ccc(C(C)C)cc(=O)c2O)c(O)c(=O)c1
InChIInChI=1S/C27H27ClO4/c1-15(2)18-7-11-21(26(31)23(29)13-18)25(17-5-9-20(28)10-6-17)22-12-8-19(16(3)4)14-24(30)27(22)32/h5-16,25H,1-4H3,(H,29,31)(H,30,32)
InChIKeyOWFKCIYIXVVIFP-UHFFFAOYSA-N
XLogP5.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.96
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(4-chlorophenyl)-(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-(4-methylphenyl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 13275320
2-hydroxy-3-(1-hydroxybutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 21459942
1-chloro-4-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene
CID 158524706
2-[bis(2-hydroxy-5-propan-2-ylphenyl)methyl]-4-propan-2-ylphenol
CID 178165672
5-propan-2-yl-2-(1-sulfanylethyl)phenol
CID 135213072
tetrasodium;3-[[3-carboxylato-5-(carboxylatomethyl)-2-hydroxyphenyl]-(4-chlorophenyl)methyl]-5-(carboxylatomethyl)-2-hydroxybenzoate
CID 23386768
4-[(4-hydroxyphenyl)-(4-propan-2-ylphenyl)methyl]phenol
CID 22648594
2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-(4-propan-2-ylphenyl)methyl]-4-ethylphenol
CID 101304331
2,6-bis[(2-hydroxy-5-propan-2-ylphenyl)-phenylmethyl]-4-propan-2-ylphenol
CID 23156082
2-chloro-5-propan-2-ylphenol
CID 59596487
3-hydroxy-2-methoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 2755140
(4-chlorophenyl)-(4-propan-2-ylphenyl)methanethione
CID 54470257

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3-[(4-chlorophenyl)-(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 13275321) is 3-[(4-chlorophenyl)-(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3-[(4-chlorophenyl)-(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3-[(4-chlorophenyl)-(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is CC(C)c1ccc(C(c2ccc(Cl)cc2)c2ccc(C(C)C)cc(=O)c2O)c(O)c(=O)c1.
What is the InChIKey of 3-[(4-chlorophenyl)-(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is OWFKCIYIXVVIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClO4/c1-15(2)18-7-11-21(26(31)23(29)13-18)25(17-5-9-20(28)10-6-17)22-12-8-19(16(3)4)14-24(30)27(22)32/h5-16,25H,1-4H3,(H,29,31)(H,30,32).
What are the key properties of 3-[(4-chlorophenyl)-(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
3-[(4-chlorophenyl)-(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 450.96 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 13275321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).