[4-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]phenyl] acetate

C26H27NO2 — CID 175210432

IUPAC[4-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]phenyl] acetate
SMILESCCN1c2ccc3ccccc3c2C(C)(C)C1C=Cc1ccc(OC(C)=O)cc1
InChIInChI=1S/C26H27NO2/c1-5-27-23-16-13-20-8-6-7-9-22(20)25(23)26(3,4)24(27)17-12-19-10-14-21(15-11-19)29-18(2)28/h6-17,24H,5H2,1-4H3
InChIKeyKBOQMVDBRKIXRQ-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.96
Rot. Bonds4

About [4-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]phenyl] acetate

[4-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]phenyl] acetate (PubChem CID 175210432) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is [4-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]phenyl] acetate
PubChem CID175210432
Molecular FormulaC26H27NO2
Molecular Weight385.51 g/mol
Exact Mass385.20
IUPAC Name[4-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]phenyl] acetate
SMILESCCN1c2ccc3ccccc3c2C(C)(C)C1C=Cc1ccc(OC(C)=O)cc1
InChIInChI=1S/C26H27NO2/c1-5-27-23-16-13-20-8-6-7-9-22(20)25(23)26(3,4)24(27)17-12-19-10-14-21(15-11-19)29-18(2)28/h6-17,24H,5H2,1-4H3
InChIKeyKBOQMVDBRKIXRQ-UHFFFAOYSA-N
XLogP5.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1,1-dimethyl-2-[(1E,3E,5E,7E)-7-(3-propyl-1H-benzo[e]indol-2-ylidene)hepta-1,3,5-trienyl]-2H-benzo[e]indol-3-yl]propanoic acid
CID 122451552
[4-[(E)-2-[3-[(E)-2-(4-acetyloxyphenyl)ethenyl]quinoxalin-2-yl]ethenyl]phenyl] acetate
CID 22765476
[4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
CID 126356123
[4-[(E)-3-chloroprop-1-enyl]phenyl] acetate
CID 22770523
tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)
CID 173130070
methyl 4-[(5E)-3-[(E)-2-(7-bromo-3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-chlorocyclohex-3-en-1-yl]benzoate
CID 142732605
3-(1,1,2-trimethyl-2H-benzo[e]indol-3-yl)propane-1-sulfonic acid
CID 153406180
4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]butane-1-sulfonic acid
CID 130211230
[4-[(E)-2-[5-[(E)-2-(4-acetyloxyphenyl)ethenyl]-6-methoxynaphthalen-2-yl]ethenyl]phenyl] acetate
CID 10576619
[4-[(E)-2-[5-[(E)-2-(4-acetyloxyphenyl)ethenyl]-6-propoxynaphthalen-2-yl]ethenyl]phenyl] acetate
CID 11799736
[4-[(E)-4,4,4-trifluorobut-1-enyl]phenyl] acetate
CID 125476360
(1-formylnaphthalen-2-yl) acetate
CID 2063426

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]phenyl] acetate?
The IUPAC name of [4-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]phenyl] acetate (CID 175210432) is [4-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]phenyl] acetate.
What is the SMILES notation for [4-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]phenyl] acetate?
The canonical SMILES for [4-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]phenyl] acetate is CCN1c2ccc3ccccc3c2C(C)(C)C1C=Cc1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]phenyl] acetate?
The InChIKey is KBOQMVDBRKIXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2/c1-5-27-23-16-13-20-8-6-7-9-22(20)25(23)26(3,4)24(27)17-12-19-10-14-21(15-11-19)29-18(2)28/h6-17,24H,5H2,1-4H3.
What are the key properties of [4-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]phenyl] acetate?
[4-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]phenyl] acetate has a molecular weight of 385.51 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]phenyl] acetate is sourced from PubChem (CID 175210432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).