(Z)-3-hydroxy-1-[4-[13-[4-[(E)-3-hydroxy-3-phenylprop-2-enoyl]phenyl]tridecyl]phenyl]-3-phenylprop-2-en-1-one

C43H48O4 — CID 21160370

IUPAC(Z)-3-hydroxy-1-[4-[13-[4-[(E)-3-hydroxy-3-phenylprop-2-enoyl]phenyl]tridecyl]phenyl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C(\O)c1ccccc1)c1ccc(CCCCCCCCCCCCCc2ccc(C(=O)/C=C(/O)c3ccccc3)cc2)cc1
InChIInChI=1S/C43H48O4/c44-40(36-20-14-10-15-21-36)32-42(46)38-28-24-34(25-29-38)18-12-8-6-4-2-1-3-5-7-9-13-19-35-26-30-39(31-27-35)43(47)33-41(45)37-22-16-11-17-23-37/h10-11,14-17,20-33,44-45H,1-9,12-13,18-19H2/b40-32-,41-33+
InChIKeyITOAFRQUDUVFEP-UKBUARRUSA-N
MW628.85 g/mol
LogP11.33
Rot. Bonds20

About (Z)-3-hydroxy-1-[4-[13-[4-[(E)-3-hydroxy-3-phenylprop-2-enoyl]phenyl]tridecyl]phenyl]-3-phenylprop-2-en-1-one

(Z)-3-hydroxy-1-[4-[13-[4-[(E)-3-hydroxy-3-phenylprop-2-enoyl]phenyl]tridecyl]phenyl]-3-phenylprop-2-en-1-one (PubChem CID 21160370) has the molecular formula C43H48O4 and a molecular weight of 628.85 g/mol. Its IUPAC name is (Z)-3-hydroxy-1-[4-[13-[4-[(E)-3-hydroxy-3-phenylprop-2-enoyl]phenyl]tridecyl]phenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-hydroxy-1-[4-[13-[4-[(E)-3-hydroxy-3-phenylprop-2-enoyl]phenyl]tridecyl]phenyl]-3-phenylprop-2-en-1-one
PubChem CID21160370
Molecular FormulaC43H48O4
Molecular Weight628.85 g/mol
Exact Mass628.36
IUPAC Name(Z)-3-hydroxy-1-[4-[13-[4-[(E)-3-hydroxy-3-phenylprop-2-enoyl]phenyl]tridecyl]phenyl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C(\O)c1ccccc1)c1ccc(CCCCCCCCCCCCCc2ccc(C(=O)/C=C(/O)c3ccccc3)cc2)cc1
InChIInChI=1S/C43H48O4/c44-40(36-20-14-10-15-21-36)32-42(46)38-28-24-34(25-29-38)18-12-8-6-4-2-1-3-5-7-9-13-19-35-26-30-39(31-27-35)43(47)33-41(45)37-22-16-11-17-23-37/h10-11,14-17,20-33,44-45H,1-9,12-13,18-19H2/b40-32-,41-33+
InChIKeyITOAFRQUDUVFEP-UKBUARRUSA-N
XLogP11.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.85
LogP ≤ 511.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);zinc
CID 5369713
bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);titanium;dihydrate
CID 6477791
CID 6477793
CID 6477793
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
(Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-phenylprop-2-en-1-one;methanol
CID 142102449
(Z)-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid
CID 10738059
N'-hydroxy-4-(4-phenylbutyl)benzohydrazide
CID 89470701
(E)-but-2-enedioic acid;[4-[6-(dimethylamino)hexyl]phenyl]-phenylmethanone
CID 19883668
(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
4-hydroxy-4-[4-(1,2,2-triphenylethenyl)phenyl]but-3-en-2-one
CID 175049722
5-(4-benzoylphenyl)pentanenitrile
CID 46197508
4-(4-benzoylphenyl)-1-phenylbutan-1-one
CID 15737707

Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-1-[4-[13-[4-[(E)-3-hydroxy-3-phenylprop-2-enoyl]phenyl]tridecyl]phenyl]-3-phenylprop-2-en-1-one?
The IUPAC name of (Z)-3-hydroxy-1-[4-[13-[4-[(E)-3-hydroxy-3-phenylprop-2-enoyl]phenyl]tridecyl]phenyl]-3-phenylprop-2-en-1-one (CID 21160370) is (Z)-3-hydroxy-1-[4-[13-[4-[(E)-3-hydroxy-3-phenylprop-2-enoyl]phenyl]tridecyl]phenyl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-hydroxy-1-[4-[13-[4-[(E)-3-hydroxy-3-phenylprop-2-enoyl]phenyl]tridecyl]phenyl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-3-hydroxy-1-[4-[13-[4-[(E)-3-hydroxy-3-phenylprop-2-enoyl]phenyl]tridecyl]phenyl]-3-phenylprop-2-en-1-one is O=C(/C=C(\O)c1ccccc1)c1ccc(CCCCCCCCCCCCCc2ccc(C(=O)/C=C(/O)c3ccccc3)cc2)cc1.
What is the InChIKey of (Z)-3-hydroxy-1-[4-[13-[4-[(E)-3-hydroxy-3-phenylprop-2-enoyl]phenyl]tridecyl]phenyl]-3-phenylprop-2-en-1-one?
The InChIKey is ITOAFRQUDUVFEP-UKBUARRUSA-N. The full InChI is InChI=1S/C43H48O4/c44-40(36-20-14-10-15-21-36)32-42(46)38-28-24-34(25-29-38)18-12-8-6-4-2-1-3-5-7-9-13-19-35-26-30-39(31-27-35)43(47)33-41(45)37-22-16-11-17-23-37/h10-11,14-17,20-33,44-45H,1-9,12-13,18-19H2/b40-32-,41-33+.
What are the key properties of (Z)-3-hydroxy-1-[4-[13-[4-[(E)-3-hydroxy-3-phenylprop-2-enoyl]phenyl]tridecyl]phenyl]-3-phenylprop-2-en-1-one?
(Z)-3-hydroxy-1-[4-[13-[4-[(E)-3-hydroxy-3-phenylprop-2-enoyl]phenyl]tridecyl]phenyl]-3-phenylprop-2-en-1-one has a molecular weight of 628.85 g/mol, XLogP of 11.33, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-1-[4-[13-[4-[(E)-3-hydroxy-3-phenylprop-2-enoyl]phenyl]tridecyl]phenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 21160370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).