[2-hydroxy-3-[1-[1-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]naphthalen-1-yl]-1-(4-phenylphenyl)ethyl]naphthalen-2-yl]oxypropyl] 2-methylprop-2-enoate

C48H46O8 — CID 145447021

IUPAC[2-hydroxy-3-[1-[1-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]naphthalen-1-yl]-1-(4-phenylphenyl)ethyl]naphthalen-2-yl]oxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1ccc2ccccc2c1C(C)(c1ccc(-c2ccccc2)cc1)c1c(OCC(O)COC(=O)C(=C)C)ccc2ccccc12
InChIInChI=1S/C48H46O8/c1-31(2)46(51)55-29-38(49)27-53-42-25-21-35-15-9-11-17-40(35)44(42)48(5,37-23-19-34(20-24-37)33-13-7-6-8-14-33)45-41-18-12-10-16-36(41)22-26-43(45)54-28-39(50)30-56-47(52)32(3)4/h6-26,38-39,49-50H,1,3,27-30H2,2,4-5H3
InChIKeyKZZIESWKXURUAE-UHFFFAOYSA-N
MW750.89 g/mol
LogP8.73
Rot. Bonds16

About [2-hydroxy-3-[1-[1-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]naphthalen-1-yl]-1-(4-phenylphenyl)ethyl]naphthalen-2-yl]oxypropyl] 2-methylprop-2-enoate

[2-hydroxy-3-[1-[1-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]naphthalen-1-yl]-1-(4-phenylphenyl)ethyl]naphthalen-2-yl]oxypropyl] 2-methylprop-2-enoate (PubChem CID 145447021) has the molecular formula C48H46O8 and a molecular weight of 750.89 g/mol. Its IUPAC name is [2-hydroxy-3-[1-[1-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]naphthalen-1-yl]-1-(4-phenylphenyl)ethyl]naphthalen-2-yl]oxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[1-[1-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]naphthalen-1-yl]-1-(4-phenylphenyl)ethyl]naphthalen-2-yl]oxypropyl] 2-methylprop-2-enoate
PubChem CID145447021
Molecular FormulaC48H46O8
Molecular Weight750.89 g/mol
Exact Mass750.32
IUPAC Name[2-hydroxy-3-[1-[1-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]naphthalen-1-yl]-1-(4-phenylphenyl)ethyl]naphthalen-2-yl]oxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1ccc2ccccc2c1C(C)(c1ccc(-c2ccccc2)cc1)c1c(OCC(O)COC(=O)C(=C)C)ccc2ccccc12
InChIInChI=1S/C48H46O8/c1-31(2)46(51)55-29-38(49)27-53-42-25-21-35-15-9-11-17-40(35)44(42)48(5,37-23-19-34(20-24-37)33-13-7-6-8-14-33)45-41-18-12-10-16-36(41)22-26-43(45)54-28-39(50)30-56-47(52)32(3)4/h6-26,38-39,49-50H,1,3,27-30H2,2,4-5H3
InChIKeyKZZIESWKXURUAE-UHFFFAOYSA-N
XLogP8.73
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.89
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-3-[4-[1-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]propyl] 2-methylprop-2-enoate
CID 145447024
[2-hydroxy-3-(2-iodophenoxy)propyl] 2-methylprop-2-enoate
CID 171726363
[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate
CID 157088737
[2-hydroxy-3-[[20-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]propyl] 2-methylprop-2-enoate
CID 145447046
[3-(2,6-diiodophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 171726401
[3-(2,3-dibromophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139844486
[4-[1-[4-(2-methylprop-2-enoyloxy)-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenyl] 2-methylprop-2-enoate
CID 135225860
[3-[4-[2-[4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 59069632
[3-[4-[2-[4-[2-carboxyoxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70177554
[2-hydroxy-3-[3-(1-methylindol-2-yl)phenoxy]propyl] 2-methylprop-2-enoate
CID 135308431
[3-[4-[2-[4-(ethoxymethoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 155318353
[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]propyl] prop-2-enoate
CID 139769576

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[1-[1-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]naphthalen-1-yl]-1-(4-phenylphenyl)ethyl]naphthalen-2-yl]oxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [2-hydroxy-3-[1-[1-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]naphthalen-1-yl]-1-(4-phenylphenyl)ethyl]naphthalen-2-yl]oxypropyl] 2-methylprop-2-enoate (CID 145447021) is [2-hydroxy-3-[1-[1-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]naphthalen-1-yl]-1-(4-phenylphenyl)ethyl]naphthalen-2-yl]oxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-[1-[1-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]naphthalen-1-yl]-1-(4-phenylphenyl)ethyl]naphthalen-2-yl]oxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-hydroxy-3-[1-[1-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]naphthalen-1-yl]-1-(4-phenylphenyl)ethyl]naphthalen-2-yl]oxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COc1ccc2ccccc2c1C(C)(c1ccc(-c2ccccc2)cc1)c1c(OCC(O)COC(=O)C(=C)C)ccc2ccccc12.
What is the InChIKey of [2-hydroxy-3-[1-[1-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]naphthalen-1-yl]-1-(4-phenylphenyl)ethyl]naphthalen-2-yl]oxypropyl] 2-methylprop-2-enoate?
The InChIKey is KZZIESWKXURUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46O8/c1-31(2)46(51)55-29-38(49)27-53-42-25-21-35-15-9-11-17-40(35)44(42)48(5,37-23-19-34(20-24-37)33-13-7-6-8-14-33)45-41-18-12-10-16-36(41)22-26-43(45)54-28-39(50)30-56-47(52)32(3)4/h6-26,38-39,49-50H,1,3,27-30H2,2,4-5H3.
What are the key properties of [2-hydroxy-3-[1-[1-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]naphthalen-1-yl]-1-(4-phenylphenyl)ethyl]naphthalen-2-yl]oxypropyl] 2-methylprop-2-enoate?
[2-hydroxy-3-[1-[1-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]naphthalen-1-yl]-1-(4-phenylphenyl)ethyl]naphthalen-2-yl]oxypropyl] 2-methylprop-2-enoate has a molecular weight of 750.89 g/mol, XLogP of 8.73, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[1-[1-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]naphthalen-1-yl]-1-(4-phenylphenyl)ethyl]naphthalen-2-yl]oxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 145447021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).