[4-butoxy-3-[2-[2-(dimethylamino)ethyl]-3H-inden-1-yl]phenyl] acetate

C25H31NO3 — CID 66772085

IUPAC[4-butoxy-3-[2-[2-(dimethylamino)ethyl]-3H-inden-1-yl]phenyl] acetate
SMILESCCCCOc1ccc(OC(C)=O)cc1C1=C(CCN(C)C)Cc2ccccc21
InChIInChI=1S/C25H31NO3/c1-5-6-15-28-24-12-11-21(29-18(2)27)17-23(24)25-20(13-14-26(3)4)16-19-9-7-8-10-22(19)25/h7-12,17H,5-6,13-16H2,1-4H3
InChIKeyBMZTWOYLUKEUPX-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.10
Rot. Bonds9

About [4-butoxy-3-[2-[2-(dimethylamino)ethyl]-3H-inden-1-yl]phenyl] acetate

[4-butoxy-3-[2-[2-(dimethylamino)ethyl]-3H-inden-1-yl]phenyl] acetate (PubChem CID 66772085) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is [4-butoxy-3-[2-[2-(dimethylamino)ethyl]-3H-inden-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-butoxy-3-[2-[2-(dimethylamino)ethyl]-3H-inden-1-yl]phenyl] acetate
PubChem CID66772085
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name[4-butoxy-3-[2-[2-(dimethylamino)ethyl]-3H-inden-1-yl]phenyl] acetate
SMILESCCCCOc1ccc(OC(C)=O)cc1C1=C(CCN(C)C)Cc2ccccc21
InChIInChI=1S/C25H31NO3/c1-5-6-15-28-24-12-11-21(29-18(2)27)17-23(24)25-20(13-14-26(3)4)16-19-9-7-8-10-22(19)25/h7-12,17H,5-6,13-16H2,1-4H3
InChIKeyBMZTWOYLUKEUPX-UHFFFAOYSA-N
XLogP5.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethyl-1H-inden-2-yl)-N,N-dimethylethanamine;propanoic acid
CID 143121056
(4-acetyloxy-3-heptylphenyl) acetate
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1,2-dibutoxy-9H-fluorene;9H-fluorene
CID 158569964
3-[4-butoxy-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine
CID 139784207
8-[4-(8-decanoyloxyoctoxy)-3-[4-(dimethylamino)butanoyloxymethyl]phenoxy]octyl decanoate
CID 118916477
(4-acetyloxy-2,5-dibutoxyphenyl) acetate
CID 101485815
[4-[[4-[2-(dimethylamino)ethoxy]phenyl]-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)methyl]phenyl] acetate
CID 67846903
[4-[3-(dimethylamino)-1-phenylpropoxy]-3-methylphenyl] acetate
CID 67067621
N,N-dimethylbutan-1-amine;9H-fluoren-1-ol
CID 67975331
5-acetyloxy-2-[3-(diethylamino)propoxy]benzoic acid;hydrochloride
CID 24838329
2-(2-butoxyphenyl)benzamide
CID 174985404
[2-(2-butylphenyl)phenyl] acetate
CID 68813742

Frequently Asked Questions

What is the IUPAC name of [4-butoxy-3-[2-[2-(dimethylamino)ethyl]-3H-inden-1-yl]phenyl] acetate?
The IUPAC name of [4-butoxy-3-[2-[2-(dimethylamino)ethyl]-3H-inden-1-yl]phenyl] acetate (CID 66772085) is [4-butoxy-3-[2-[2-(dimethylamino)ethyl]-3H-inden-1-yl]phenyl] acetate.
What is the SMILES notation for [4-butoxy-3-[2-[2-(dimethylamino)ethyl]-3H-inden-1-yl]phenyl] acetate?
The canonical SMILES for [4-butoxy-3-[2-[2-(dimethylamino)ethyl]-3H-inden-1-yl]phenyl] acetate is CCCCOc1ccc(OC(C)=O)cc1C1=C(CCN(C)C)Cc2ccccc21.
What is the InChIKey of [4-butoxy-3-[2-[2-(dimethylamino)ethyl]-3H-inden-1-yl]phenyl] acetate?
The InChIKey is BMZTWOYLUKEUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-5-6-15-28-24-12-11-21(29-18(2)27)17-23(24)25-20(13-14-26(3)4)16-19-9-7-8-10-22(19)25/h7-12,17H,5-6,13-16H2,1-4H3.
What are the key properties of [4-butoxy-3-[2-[2-(dimethylamino)ethyl]-3H-inden-1-yl]phenyl] acetate?
[4-butoxy-3-[2-[2-(dimethylamino)ethyl]-3H-inden-1-yl]phenyl] acetate has a molecular weight of 393.53 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butoxy-3-[2-[2-(dimethylamino)ethyl]-3H-inden-1-yl]phenyl] acetate is sourced from PubChem (CID 66772085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).