bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methanol;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl prop-2-enoate;prop-2-enoyl chloride

C48H61ClO8 — CID 160619357

IUPACbis[4-[(2-methylpropan-2-yl)oxy]phenyl]methanol;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl prop-2-enoate;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)OC(c1ccc(OC(C)(C)C)cc1)c1ccc(OC(C)(C)C)cc1.CC(C)(C)Oc1ccc(C(O)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C24H30O4.C21H28O3.C3H3ClO/c1-8-21(25)26-22(17-9-13-19(14-10-17)27-23(2,3)4)18-11-15-20(16-12-18)28-24(5,6)7;1-20(2,3)23-17-11-7-15(8-12-17)19(22)16-9-13-18(14-10-16)24-21(4,5)6;1-2-3(4)5/h8-16,22H,1H2,2-7H3;7-14,19,22H,1-6H3;2H,1H2
InChIKeyRGMSXQNIJKLCAB-UHFFFAOYSA-N
MW801.46 g/mol
LogP11.92
Rot. Bonds11

About bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methanol;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl prop-2-enoate;prop-2-enoyl chloride

bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methanol;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl prop-2-enoate;prop-2-enoyl chloride (PubChem CID 160619357) has the molecular formula C48H61ClO8 and a molecular weight of 801.46 g/mol. Its IUPAC name is bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methanol;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl prop-2-enoate;prop-2-enoyl chloride.

Molecular Properties

Compound Namebis[4-[(2-methylpropan-2-yl)oxy]phenyl]methanol;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl prop-2-enoate;prop-2-enoyl chloride
PubChem CID160619357
Molecular FormulaC48H61ClO8
Molecular Weight801.46 g/mol
Exact Mass800.41
IUPAC Namebis[4-[(2-methylpropan-2-yl)oxy]phenyl]methanol;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl prop-2-enoate;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)OC(c1ccc(OC(C)(C)C)cc1)c1ccc(OC(C)(C)C)cc1.CC(C)(C)Oc1ccc(C(O)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C24H30O4.C21H28O3.C3H3ClO/c1-8-21(25)26-22(17-9-13-19(14-10-17)27-23(2,3)4)18-11-15-20(16-12-18)28-24(5,6)7;1-20(2,3)23-17-11-7-15(8-12-17)19(22)16-9-13-18(14-10-16)24-21(4,5)6;1-2-3(4)5/h8-16,22H,1H2,2-7H3;7-14,19,22H,1-6H3;2H,1H2
InChIKeyRGMSXQNIJKLCAB-UHFFFAOYSA-N
XLogP11.92
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.46
LogP ≤ 511.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methanol;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl prop-2-enoate;prop-2-enoyl chloride?
The IUPAC name of bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methanol;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl prop-2-enoate;prop-2-enoyl chloride (CID 160619357) is bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methanol;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl prop-2-enoate;prop-2-enoyl chloride.
What is the SMILES notation for bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methanol;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl prop-2-enoate;prop-2-enoyl chloride?
The canonical SMILES for bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methanol;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl prop-2-enoate;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)OC(c1ccc(OC(C)(C)C)cc1)c1ccc(OC(C)(C)C)cc1.CC(C)(C)Oc1ccc(C(O)c2ccc(OC(C)(C)C)cc2)cc1.
What is the InChIKey of bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methanol;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl prop-2-enoate;prop-2-enoyl chloride?
The InChIKey is RGMSXQNIJKLCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4.C21H28O3.C3H3ClO/c1-8-21(25)26-22(17-9-13-19(14-10-17)27-23(2,3)4)18-11-15-20(16-12-18)28-24(5,6)7;1-20(2,3)23-17-11-7-15(8-12-17)19(22)16-9-13-18(14-10-16)24-21(4,5)6;1-2-3(4)5/h8-16,22H,1H2,2-7H3;7-14,19,22H,1-6H3;2H,1H2.
What are the key properties of bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methanol;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl prop-2-enoate;prop-2-enoyl chloride?
bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methanol;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl prop-2-enoate;prop-2-enoyl chloride has a molecular weight of 801.46 g/mol, XLogP of 11.92, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methanol;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl prop-2-enoate;prop-2-enoyl chloride is sourced from PubChem (CID 160619357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).