[1-[6-[(E)-3-[(2S)-butan-2-yl]oxy-3-oxoprop-1-enyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl] 2,2-dimethylpropanoate

C32H32O5 — CID 87867859

IUPAC[1-[6-[(E)-3-[(2S)-butan-2-yl]oxy-3-oxoprop-1-enyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
SMILESCC[C@H](C)OC(=O)/C=C/c1ccc2c(-c3c(OC(=O)C(C)(C)C)ccc4ccccc34)c(O)ccc2c1
InChIInChI=1S/C32H32O5/c1-6-20(2)36-28(34)18-12-21-11-15-25-23(19-21)13-16-26(33)29(25)30-24-10-8-7-9-22(24)14-17-27(30)37-31(35)32(3,4)5/h7-20,33H,6H2,1-5H3/b18-12+/t20-/m0/s1
InChIKeyFMJMVVXDVGKSTM-YWFITGJYSA-N
MW496.60 g/mol
LogP7.67
Rot. Bonds6

About [1-[6-[(E)-3-[(2S)-butan-2-yl]oxy-3-oxoprop-1-enyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl] 2,2-dimethylpropanoate

[1-[6-[(E)-3-[(2S)-butan-2-yl]oxy-3-oxoprop-1-enyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl] 2,2-dimethylpropanoate (PubChem CID 87867859) has the molecular formula C32H32O5 and a molecular weight of 496.60 g/mol. Its IUPAC name is [1-[6-[(E)-3-[(2S)-butan-2-yl]oxy-3-oxoprop-1-enyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-[6-[(E)-3-[(2S)-butan-2-yl]oxy-3-oxoprop-1-enyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
PubChem CID87867859
Molecular FormulaC32H32O5
Molecular Weight496.60 g/mol
Exact Mass496.22
IUPAC Name[1-[6-[(E)-3-[(2S)-butan-2-yl]oxy-3-oxoprop-1-enyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
SMILESCC[C@H](C)OC(=O)/C=C/c1ccc2c(-c3c(OC(=O)C(C)(C)C)ccc4ccccc34)c(O)ccc2c1
InChIInChI=1S/C32H32O5/c1-6-20(2)36-28(34)18-12-21-11-15-25-23(19-21)13-16-26(33)29(25)30-24-10-8-7-9-22(24)14-17-27(30)37-31(35)32(3,4)5/h7-20,33H,6H2,1-5H3/b18-12+/t20-/m0/s1
InChIKeyFMJMVVXDVGKSTM-YWFITGJYSA-N
XLogP7.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-[6-[(E)-3-[(2S)-butan-2-yl]oxy-3-oxoprop-1-enyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

butan-2-yl (E)-3-(3-butan-2-yloxyphenyl)prop-2-enoate
CID 130331829
[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2S)-2-phenylbutanoate
CID 14362613
[1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)naphthalen-2-yl] 2,2-dimethylbutanoate
CID 25229098
[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-3-methyl-2-phenylbutanoate
CID 14362627
butan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 130331827
1-phenylpropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420091
[4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate
CID 146437675
tris(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol);hexakis(propan-2-ol);titanium
CID 134903058
(3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate
CID 158346273
[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-2-(benzhydrylideneamino)propanoate
CID 11060399
butan-2-yl 3-phenylprop-2-enoate;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline
CID 158977081
[1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate
CID 11004443

Frequently Asked Questions

What is the IUPAC name of [1-[6-[(E)-3-[(2S)-butan-2-yl]oxy-3-oxoprop-1-enyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [1-[6-[(E)-3-[(2S)-butan-2-yl]oxy-3-oxoprop-1-enyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl] 2,2-dimethylpropanoate (CID 87867859) is [1-[6-[(E)-3-[(2S)-butan-2-yl]oxy-3-oxoprop-1-enyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-[6-[(E)-3-[(2S)-butan-2-yl]oxy-3-oxoprop-1-enyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-[6-[(E)-3-[(2S)-butan-2-yl]oxy-3-oxoprop-1-enyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl] 2,2-dimethylpropanoate is CC[C@H](C)OC(=O)/C=C/c1ccc2c(-c3c(OC(=O)C(C)(C)C)ccc4ccccc34)c(O)ccc2c1.
What is the InChIKey of [1-[6-[(E)-3-[(2S)-butan-2-yl]oxy-3-oxoprop-1-enyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl] 2,2-dimethylpropanoate?
The InChIKey is FMJMVVXDVGKSTM-YWFITGJYSA-N. The full InChI is InChI=1S/C32H32O5/c1-6-20(2)36-28(34)18-12-21-11-15-25-23(19-21)13-16-26(33)29(25)30-24-10-8-7-9-22(24)14-17-27(30)37-31(35)32(3,4)5/h7-20,33H,6H2,1-5H3/b18-12+/t20-/m0/s1.
What are the key properties of [1-[6-[(E)-3-[(2S)-butan-2-yl]oxy-3-oxoprop-1-enyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl] 2,2-dimethylpropanoate?
[1-[6-[(E)-3-[(2S)-butan-2-yl]oxy-3-oxoprop-1-enyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl] 2,2-dimethylpropanoate has a molecular weight of 496.60 g/mol, XLogP of 7.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[(E)-3-[(2S)-butan-2-yl]oxy-3-oxoprop-1-enyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 87867859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).