(Z)-1-(4-tert-butylphenyl)-3-[4-[(Z)-3-(4-tert-butylphenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-hydroxyprop-2-en-1-one

C32H34O4 — CID 122387607

IUPAC(Z)-1-(4-tert-butylphenyl)-3-[4-[(Z)-3-(4-tert-butylphenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-hydroxyprop-2-en-1-one
SMILESCC(C)(C)c1ccc(C(=O)/C=C(\O)c2ccc(/C(O)=C/C(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C32H34O4/c1-31(2,3)25-15-11-23(12-16-25)29(35)19-27(33)21-7-9-22(10-8-21)28(34)20-30(36)24-13-17-26(18-14-24)32(4,5)6/h7-20,33-34H,1-6H3/b27-19-,28-20-
InChIKeyCYMATXKDJCJEPU-RSSRHXQMSA-N
MW482.62 g/mol
LogP7.85
Rot. Bonds6

About (Z)-1-(4-tert-butylphenyl)-3-[4-[(Z)-3-(4-tert-butylphenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-hydroxyprop-2-en-1-one

(Z)-1-(4-tert-butylphenyl)-3-[4-[(Z)-3-(4-tert-butylphenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-hydroxyprop-2-en-1-one (PubChem CID 122387607) has the molecular formula C32H34O4 and a molecular weight of 482.62 g/mol. Its IUPAC name is (Z)-1-(4-tert-butylphenyl)-3-[4-[(Z)-3-(4-tert-butylphenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-hydroxyprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-tert-butylphenyl)-3-[4-[(Z)-3-(4-tert-butylphenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-hydroxyprop-2-en-1-one
PubChem CID122387607
Molecular FormulaC32H34O4
Molecular Weight482.62 g/mol
Exact Mass482.25
IUPAC Name(Z)-1-(4-tert-butylphenyl)-3-[4-[(Z)-3-(4-tert-butylphenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-hydroxyprop-2-en-1-one
SMILESCC(C)(C)c1ccc(C(=O)/C=C(\O)c2ccc(/C(O)=C/C(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C32H34O4/c1-31(2,3)25-15-11-23(12-16-25)29(35)19-27(33)21-7-9-22(10-8-21)28(34)20-30(36)24-13-17-26(18-14-24)32(4,5)6/h7-20,33-34H,1-6H3/b27-19-,28-20-
InChIKeyCYMATXKDJCJEPU-RSSRHXQMSA-N
XLogP7.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Bexarotene
CID 82146
Arotinoid acid
CID 5289501
Benzoic acid, 2-((1,1'-biphenyl)-4-ylcarbonyl)-
CID 39302
Bms-181156
CID 445576
(1,1'-Biphenyl)-4,4'-dicarboxylic acid
CID 13084
Buparvaquone
CID 71768
AC55649
CID 1714884
Bms453
CID 9875424
4-Pentyl-4'-biphenylcarboxylic Acid
CID 2063335
4-(4-Heptylphenyl)benzoic Acid
CID 3086355
Cd564
CID 2605
3,5-Di-tert-butylchalcone 4'-carboxylic acid
CID 6184667

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-tert-butylphenyl)-3-[4-[(Z)-3-(4-tert-butylphenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-hydroxyprop-2-en-1-one?
The IUPAC name of (Z)-1-(4-tert-butylphenyl)-3-[4-[(Z)-3-(4-tert-butylphenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-hydroxyprop-2-en-1-one (CID 122387607) is (Z)-1-(4-tert-butylphenyl)-3-[4-[(Z)-3-(4-tert-butylphenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-hydroxyprop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-tert-butylphenyl)-3-[4-[(Z)-3-(4-tert-butylphenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-hydroxyprop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-tert-butylphenyl)-3-[4-[(Z)-3-(4-tert-butylphenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-hydroxyprop-2-en-1-one is CC(C)(C)c1ccc(C(=O)/C=C(\O)c2ccc(/C(O)=C/C(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of (Z)-1-(4-tert-butylphenyl)-3-[4-[(Z)-3-(4-tert-butylphenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-hydroxyprop-2-en-1-one?
The InChIKey is CYMATXKDJCJEPU-RSSRHXQMSA-N. The full InChI is InChI=1S/C32H34O4/c1-31(2,3)25-15-11-23(12-16-25)29(35)19-27(33)21-7-9-22(10-8-21)28(34)20-30(36)24-13-17-26(18-14-24)32(4,5)6/h7-20,33-34H,1-6H3/b27-19-,28-20-.
What are the key properties of (Z)-1-(4-tert-butylphenyl)-3-[4-[(Z)-3-(4-tert-butylphenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-hydroxyprop-2-en-1-one?
(Z)-1-(4-tert-butylphenyl)-3-[4-[(Z)-3-(4-tert-butylphenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-hydroxyprop-2-en-1-one has a molecular weight of 482.62 g/mol, XLogP of 7.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-tert-butylphenyl)-3-[4-[(Z)-3-(4-tert-butylphenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-hydroxyprop-2-en-1-one is sourced from PubChem (CID 122387607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).