4-(2-benzhydrylprop-2-enyl)-3-(4-methoxyphenyl)isochromen-1-one

C32H26O3 — CID 139261782

IUPAC4-(2-benzhydrylprop-2-enyl)-3-(4-methoxyphenyl)isochromen-1-one
SMILESC=C(Cc1c(-c2ccc(OC)cc2)oc(=O)c2ccccc12)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H26O3/c1-22(30(23-11-5-3-6-12-23)24-13-7-4-8-14-24)21-29-27-15-9-10-16-28(27)32(33)35-31(29)25-17-19-26(34-2)20-18-25/h3-20,30H,1,21H2,2H3
InChIKeyFPNITVMHKYKCBY-UHFFFAOYSA-N
MW458.56 g/mol
LogP7.40
Rot. Bonds7

About 4-(2-benzhydrylprop-2-enyl)-3-(4-methoxyphenyl)isochromen-1-one

4-(2-benzhydrylprop-2-enyl)-3-(4-methoxyphenyl)isochromen-1-one (PubChem CID 139261782) has the molecular formula C32H26O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-(2-benzhydrylprop-2-enyl)-3-(4-methoxyphenyl)isochromen-1-one.

Molecular Properties

Compound Name4-(2-benzhydrylprop-2-enyl)-3-(4-methoxyphenyl)isochromen-1-one
PubChem CID139261782
Molecular FormulaC32H26O3
Molecular Weight458.56 g/mol
Exact Mass458.19
IUPAC Name4-(2-benzhydrylprop-2-enyl)-3-(4-methoxyphenyl)isochromen-1-one
SMILESC=C(Cc1c(-c2ccc(OC)cc2)oc(=O)c2ccccc12)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H26O3/c1-22(30(23-11-5-3-6-12-23)24-13-7-4-8-14-24)21-29-27-15-9-10-16-28(27)32(33)35-31(29)25-17-19-26(34-2)20-18-25/h3-20,30H,1,21H2,2H3
InChIKeyFPNITVMHKYKCBY-UHFFFAOYSA-N
XLogP7.40
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-4-(4-methylphenyl)isochromen-1-one
CID 122367134
3-phenyl-4-propylisochromen-1-one
CID 177394778
1-[2-(4-methoxyphenyl)-1-benzofuran-3-yl]pentan-3-one
CID 101462392
2-(4-methoxyphenyl)-1-benzofuran-3-carbaldehyde
CID 12550686
2-[2-(6-methoxynaphthalen-2-yl)-4-oxo-5H-furo[3,2-c]quinolin-3-yl]acetic acid
CID 146048783
2-(4-methoxyphenyl)-6-phenyl-3,5-bis(prop-2-enyl)furo[2,3-b]pyridine
CID 102230929
4-[1-butylimino-3-(4-methoxyphenyl)isochromen-4-yl]butan-2-one
CID 132555150
3-hydroxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-4,9-dione
CID 850149
[4-(4-methoxyphenyl)phenyl]-phenylmethanol
CID 141264274
2-[5,6-dimethoxy-2-(6-methoxynaphthalen-2-yl)-1-benzofuran-3-yl]acetic acid
CID 155486622
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-diphenyl-N-propan-2-ylacetamide
CID 2990393
1-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydroisochromen-3-one
CID 162138090

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzhydrylprop-2-enyl)-3-(4-methoxyphenyl)isochromen-1-one?
The IUPAC name of 4-(2-benzhydrylprop-2-enyl)-3-(4-methoxyphenyl)isochromen-1-one (CID 139261782) is 4-(2-benzhydrylprop-2-enyl)-3-(4-methoxyphenyl)isochromen-1-one.
What is the SMILES notation for 4-(2-benzhydrylprop-2-enyl)-3-(4-methoxyphenyl)isochromen-1-one?
The canonical SMILES for 4-(2-benzhydrylprop-2-enyl)-3-(4-methoxyphenyl)isochromen-1-one is C=C(Cc1c(-c2ccc(OC)cc2)oc(=O)c2ccccc12)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(2-benzhydrylprop-2-enyl)-3-(4-methoxyphenyl)isochromen-1-one?
The InChIKey is FPNITVMHKYKCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O3/c1-22(30(23-11-5-3-6-12-23)24-13-7-4-8-14-24)21-29-27-15-9-10-16-28(27)32(33)35-31(29)25-17-19-26(34-2)20-18-25/h3-20,30H,1,21H2,2H3.
What are the key properties of 4-(2-benzhydrylprop-2-enyl)-3-(4-methoxyphenyl)isochromen-1-one?
4-(2-benzhydrylprop-2-enyl)-3-(4-methoxyphenyl)isochromen-1-one has a molecular weight of 458.56 g/mol, XLogP of 7.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzhydrylprop-2-enyl)-3-(4-methoxyphenyl)isochromen-1-one is sourced from PubChem (CID 139261782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).