[4-[[4-[2-(dimethylamino)ethoxy]phenyl]-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)methyl]phenyl] acetate

C30H33NO3 — CID 67846903

IUPAC[4-[[4-[2-(dimethylamino)ethoxy]phenyl]-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=C2CCCCc3ccccc32)c2ccc(OCCN(C)C)cc2)cc1
InChIInChI=1S/C30H33NO3/c1-22(32)34-27-18-14-25(15-19-27)30(24-12-16-26(17-13-24)33-21-20-31(2)3)29-11-7-5-9-23-8-4-6-10-28(23)29/h4,6,8,10,12-19H,5,7,9,11,20-21H2,1-3H3
InChIKeyWUOUTSWQSCOJKH-UHFFFAOYSA-N
MW455.60 g/mol
LogP6.24
Rot. Bonds7

About [4-[[4-[2-(dimethylamino)ethoxy]phenyl]-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)methyl]phenyl] acetate

[4-[[4-[2-(dimethylamino)ethoxy]phenyl]-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)methyl]phenyl] acetate (PubChem CID 67846903) has the molecular formula C30H33NO3 and a molecular weight of 455.60 g/mol. Its IUPAC name is [4-[[4-[2-(dimethylamino)ethoxy]phenyl]-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[4-[2-(dimethylamino)ethoxy]phenyl]-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)methyl]phenyl] acetate
PubChem CID67846903
Molecular FormulaC30H33NO3
Molecular Weight455.60 g/mol
Exact Mass455.25
IUPAC Name[4-[[4-[2-(dimethylamino)ethoxy]phenyl]-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=C2CCCCc3ccccc32)c2ccc(OCCN(C)C)cc2)cc1
InChIInChI=1S/C30H33NO3/c1-22(32)34-27-18-14-25(15-19-27)30(24-12-16-26(17-13-24)33-21-20-31(2)3)29-11-7-5-9-23-8-4-6-10-28(23)29/h4,6,8,10,12-19H,5,7,9,11,20-21H2,1-3H3
InChIKeyWUOUTSWQSCOJKH-UHFFFAOYSA-N
XLogP6.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2,3-dihydroinden-1-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 67846715
[4-[3,4-dihydro-2H-naphthalen-1-ylidene-[4-(1-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl] acetate
CID 67847042
[4-[2,3-dihydrochromen-4-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl] cyclopropanecarboxylate
CID 67847233
[4-[2-(dimethylamino)ethoxy]phenyl]-[2-[(4-methoxyphenyl)methyl]-3,4-dihydronaphthalen-1-yl]methanone
CID 152692188
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 6263876
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
4-[cyclohexylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenol
CID 86155740
[4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine
CID 174805887
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;(4-hydroxyphenyl)-phenylmethanone
CID 159812426
[4-[2-[N-[2-(4-acetyloxyphenoxy)ethyl]anilino]ethoxy]phenyl] acetate
CID 71736094
1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-one;hydrochloride
CID 3079549
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] acetate
CID 67847001

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2-(dimethylamino)ethoxy]phenyl]-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)methyl]phenyl] acetate?
The IUPAC name of [4-[[4-[2-(dimethylamino)ethoxy]phenyl]-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)methyl]phenyl] acetate (CID 67846903) is [4-[[4-[2-(dimethylamino)ethoxy]phenyl]-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [4-[[4-[2-(dimethylamino)ethoxy]phenyl]-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [4-[[4-[2-(dimethylamino)ethoxy]phenyl]-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)methyl]phenyl] acetate is CC(=O)Oc1ccc(C(=C2CCCCc3ccccc32)c2ccc(OCCN(C)C)cc2)cc1.
What is the InChIKey of [4-[[4-[2-(dimethylamino)ethoxy]phenyl]-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)methyl]phenyl] acetate?
The InChIKey is WUOUTSWQSCOJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO3/c1-22(32)34-27-18-14-25(15-19-27)30(24-12-16-26(17-13-24)33-21-20-31(2)3)29-11-7-5-9-23-8-4-6-10-28(23)29/h4,6,8,10,12-19H,5,7,9,11,20-21H2,1-3H3.
What are the key properties of [4-[[4-[2-(dimethylamino)ethoxy]phenyl]-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)methyl]phenyl] acetate?
[4-[[4-[2-(dimethylamino)ethoxy]phenyl]-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)methyl]phenyl] acetate has a molecular weight of 455.60 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[2-(dimethylamino)ethoxy]phenyl]-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 67846903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).