1,3-dibenzhydryloxypropan-2-yl 2-methylprop-2-enoate

C33H32O4 — CID 175128575

IUPAC1,3-dibenzhydryloxypropan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(COC(c1ccccc1)c1ccccc1)COC(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H32O4/c1-25(2)33(34)37-30(23-35-31(26-15-7-3-8-16-26)27-17-9-4-10-18-27)24-36-32(28-19-11-5-12-20-28)29-21-13-6-14-22-29/h3-22,30-32H,1,23-24H2,2H3
InChIKeyBWKSHGHEQQRHCH-UHFFFAOYSA-N
MW492.62 g/mol
LogP7.09
Rot. Bonds12

About 1,3-dibenzhydryloxypropan-2-yl 2-methylprop-2-enoate

1,3-dibenzhydryloxypropan-2-yl 2-methylprop-2-enoate (PubChem CID 175128575) has the molecular formula C33H32O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 1,3-dibenzhydryloxypropan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,3-dibenzhydryloxypropan-2-yl 2-methylprop-2-enoate
PubChem CID175128575
Molecular FormulaC33H32O4
Molecular Weight492.62 g/mol
Exact Mass492.23
IUPAC Name1,3-dibenzhydryloxypropan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(COC(c1ccccc1)c1ccccc1)COC(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H32O4/c1-25(2)33(34)37-30(23-35-31(26-15-7-3-8-16-26)27-17-9-4-10-18-27)24-36-32(28-19-11-5-12-20-28)29-21-13-6-14-22-29/h3-22,30-32H,1,23-24H2,2H3
InChIKeyBWKSHGHEQQRHCH-UHFFFAOYSA-N
XLogP7.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane-1,2-diol;1-phenylethyl 2-methylprop-2-enoate
CID 22590329
[(3-fluoro-4-methoxyphenyl)-phenylmethyl] 2-methylprop-2-enoate
CID 122698695
1-phenylpropan-2-yl 2-methylprop-2-enoate
CID 68742666
(1-amino-1-phenylpropan-2-yl) 2-methylprop-2-enoate;hydrochloride
CID 173341701
(1-acetyloxy-2-phenoxyethyl) 2-methylprop-2-enoate
CID 21390095
(2-nitro-1-phenylethyl) 2-methylprop-2-enoate
CID 70388318
[1-[3-[2-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenoxy]-3-(3-phenylphenoxy)propan-2-yl] 2-methylprop-2-enoate
CID 23111057
(1-chloro-1-phenylpropan-2-yl) 2-methylprop-2-enoate
CID 174771336
2-methyl-4-phenylpent-2-enoic acid;1-phenylethyl 2-methylprop-2-enoate
CID 161398992
[1-ethoxy-3-(4-phenoxyphenoxy)propan-2-yl] 2-methylprop-2-enoate
CID 142355306
1-benzhydryloxypropan-2-ol;prop-2-enoic acid
CID 175126068
[1-(diethylamino)-1-phenylpropan-2-yl] 2-methylprop-2-enoate
CID 175089651

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzhydryloxypropan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1,3-dibenzhydryloxypropan-2-yl 2-methylprop-2-enoate (CID 175128575) is 1,3-dibenzhydryloxypropan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1,3-dibenzhydryloxypropan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1,3-dibenzhydryloxypropan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(COC(c1ccccc1)c1ccccc1)COC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,3-dibenzhydryloxypropan-2-yl 2-methylprop-2-enoate?
The InChIKey is BWKSHGHEQQRHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O4/c1-25(2)33(34)37-30(23-35-31(26-15-7-3-8-16-26)27-17-9-4-10-18-27)24-36-32(28-19-11-5-12-20-28)29-21-13-6-14-22-29/h3-22,30-32H,1,23-24H2,2H3.
What are the key properties of 1,3-dibenzhydryloxypropan-2-yl 2-methylprop-2-enoate?
1,3-dibenzhydryloxypropan-2-yl 2-methylprop-2-enoate has a molecular weight of 492.62 g/mol, XLogP of 7.09, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzhydryloxypropan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 175128575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).