3-phenyl-1-[2,4,6-trihydroxy-3,5-bis(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)phenyl]prop-2-en-1-one

C35H44O4 — CID 74819238

IUPAC3-phenyl-1-[2,4,6-trihydroxy-3,5-bis(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)phenyl]prop-2-en-1-one
SMILESCC1=CC(c2c(O)c(C(=O)C=Cc3ccccc3)c(O)c(C3C=C(C)CCC3C(C)C)c2O)C(C(C)C)CC1
InChIInChI=1S/C35H44O4/c1-20(2)25-15-12-22(5)18-27(25)30-33(37)31(28-19-23(6)13-16-26(28)21(3)4)35(39)32(34(30)38)29(36)17-14-24-10-8-7-9-11-24/h7-11,14,17-21,25-28,37-39H,12-13,15-16H2,1-6H3
InChIKeyKYUKCFVAGXOEPH-UHFFFAOYSA-N
MW528.73 g/mol
LogP8.89
Rot. Bonds7

About 3-phenyl-1-[2,4,6-trihydroxy-3,5-bis(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)phenyl]prop-2-en-1-one

3-phenyl-1-[2,4,6-trihydroxy-3,5-bis(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)phenyl]prop-2-en-1-one (PubChem CID 74819238) has the molecular formula C35H44O4 and a molecular weight of 528.73 g/mol. Its IUPAC name is 3-phenyl-1-[2,4,6-trihydroxy-3,5-bis(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-phenyl-1-[2,4,6-trihydroxy-3,5-bis(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)phenyl]prop-2-en-1-one
PubChem CID74819238
Molecular FormulaC35H44O4
Molecular Weight528.73 g/mol
Exact Mass528.32
IUPAC Name3-phenyl-1-[2,4,6-trihydroxy-3,5-bis(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)phenyl]prop-2-en-1-one
SMILESCC1=CC(c2c(O)c(C(=O)C=Cc3ccccc3)c(O)c(C3C=C(C)CCC3C(C)C)c2O)C(C(C)C)CC1
InChIInChI=1S/C35H44O4/c1-20(2)25-15-12-22(5)18-27(25)30-33(37)31(28-19-23(6)13-16-26(28)21(3)4)35(39)32(34(30)38)29(36)17-14-24-10-8-7-9-11-24/h7-11,14,17-21,25-28,37-39H,12-13,15-16H2,1-6H3
InChIKeyKYUKCFVAGXOEPH-UHFFFAOYSA-N
XLogP8.89
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 58.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-phenyl-1-[2,4,6-trihydroxy-3,5-bis(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)phenyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one
CID 132536610
5-hydroxy-7-methoxy-6-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-2-phenyl-2,3-dihydrochromen-4-one
CID 102431468
(E)-3-phenyl-1-[10-[(E)-3-phenylprop-2-enoyl]anthracen-9-yl]prop-2-en-1-one
CID 6221715
(E)-1-(3,6-dihydroxy-1-methoxy-6-methyl-9-propan-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-yl)-3-phenylprop-2-en-1-one
CID 5315897
1-[2,3-bis(3-phenylprop-2-enoyl)phenyl]-3-phenylprop-2-en-1-one
CID 142713013
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-phenylprop-2-enoate
CID 7053810
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(E)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]-3-phenylprop-2-en-1-one
CID 53472452
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
9-methyl-6-methylidene-3-[(E)-2-phenylethenyl]-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 176660880
(8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,4,7,8-tetrahydroazulen-4-yl) 3-phenylprop-2-enoate
CID 163019994
1-[(2S)-4-hydroxy-6-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]-3-phenylprop-2-en-1-one
CID 162955606

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[2,4,6-trihydroxy-3,5-bis(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of 3-phenyl-1-[2,4,6-trihydroxy-3,5-bis(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)phenyl]prop-2-en-1-one (CID 74819238) is 3-phenyl-1-[2,4,6-trihydroxy-3,5-bis(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-phenyl-1-[2,4,6-trihydroxy-3,5-bis(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-phenyl-1-[2,4,6-trihydroxy-3,5-bis(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)phenyl]prop-2-en-1-one is CC1=CC(c2c(O)c(C(=O)C=Cc3ccccc3)c(O)c(C3C=C(C)CCC3C(C)C)c2O)C(C(C)C)CC1.
What is the InChIKey of 3-phenyl-1-[2,4,6-trihydroxy-3,5-bis(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is KYUKCFVAGXOEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44O4/c1-20(2)25-15-12-22(5)18-27(25)30-33(37)31(28-19-23(6)13-16-26(28)21(3)4)35(39)32(34(30)38)29(36)17-14-24-10-8-7-9-11-24/h7-11,14,17-21,25-28,37-39H,12-13,15-16H2,1-6H3.
What are the key properties of 3-phenyl-1-[2,4,6-trihydroxy-3,5-bis(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)phenyl]prop-2-en-1-one?
3-phenyl-1-[2,4,6-trihydroxy-3,5-bis(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 528.73 g/mol, XLogP of 8.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[2,4,6-trihydroxy-3,5-bis(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 74819238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).