5-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,3-benzodioxol-2-one

C24H26O3 — CID 70411697

IUPAC5-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,3-benzodioxol-2-one
SMILESC/C(=C\c1ccc2oc(=O)oc2c1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H26O3/c1-15(12-16-6-9-20-21(13-16)27-22(25)26-20)17-7-8-18-19(14-17)24(4,5)11-10-23(18,2)3/h6-9,12-14H,10-11H2,1-5H3/b15-12+
InChIKeyNDCJMJYSPFTXPV-NTCAYCPXSA-N
MW362.47 g/mol
LogP6.30
Rot. Bonds2

About 5-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,3-benzodioxol-2-one

5-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,3-benzodioxol-2-one (PubChem CID 70411697) has the molecular formula C24H26O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 5-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,3-benzodioxol-2-one.

Molecular Properties

Compound Name5-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,3-benzodioxol-2-one
PubChem CID70411697
Molecular FormulaC24H26O3
Molecular Weight362.47 g/mol
Exact Mass362.19
IUPAC Name5-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,3-benzodioxol-2-one
SMILESC/C(=C\c1ccc2oc(=O)oc2c1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H26O3/c1-15(12-16-6-9-20-21(13-16)27-22(25)26-20)17-7-8-18-19(14-17)24(4,5)11-10-23(18,2)3/h6-9,12-14H,10-11H2,1-5H3/b15-12+
InChIKeyNDCJMJYSPFTXPV-NTCAYCPXSA-N
XLogP6.30
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenethiol
CID 54087498
4-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonic acid
CID 6439761
[4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]phosphonic acid
CID 14371698
6-[(E)-1-(3,5-dimethylphenyl)prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 14425598
1,1,4,4-tetramethyl-6-[(E)-1-(4-phenylphenyl)prop-1-en-2-yl]-2,3-dihydronaphthalene
CID 14425582
1,1,4,4-tetramethyl-6-[(Z)-1-(4-phenylphenyl)prop-1-en-2-yl]-2,3-dihydronaphthalene
CID 18990095
6-[2-(4-chlorophenyl)prop-1-enyl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 54469191
6-[(E)-1-(4-ethylsulfonylphenyl)prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 6435463
[2-methoxy-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl] acetate
CID 70411359
N-methyl-4-[(E)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-en-2-yl]aniline
CID 20672226
2-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]sulfonylethanol
CID 54045323
piperidine;4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
CID 159386403

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,3-benzodioxol-2-one?
The IUPAC name of 5-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,3-benzodioxol-2-one (CID 70411697) is 5-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,3-benzodioxol-2-one.
What is the SMILES notation for 5-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,3-benzodioxol-2-one?
The canonical SMILES for 5-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,3-benzodioxol-2-one is C/C(=C\c1ccc2oc(=O)oc2c1)c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of 5-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,3-benzodioxol-2-one?
The InChIKey is NDCJMJYSPFTXPV-NTCAYCPXSA-N. The full InChI is InChI=1S/C24H26O3/c1-15(12-16-6-9-20-21(13-16)27-22(25)26-20)17-7-8-18-19(14-17)24(4,5)11-10-23(18,2)3/h6-9,12-14H,10-11H2,1-5H3/b15-12+.
What are the key properties of 5-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,3-benzodioxol-2-one?
5-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,3-benzodioxol-2-one has a molecular weight of 362.47 g/mol, XLogP of 6.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,3-benzodioxol-2-one is sourced from PubChem (CID 70411697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).