[4-[2,3-dihydroinden-1-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenoxy]methyl 2,2-dimethylpropanoate

C32H37NO4 — CID 67846715

IUPAC[4-[2,3-dihydroinden-1-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenoxy]methyl 2,2-dimethylpropanoate
SMILESCN(C)CCOc1ccc(C(=C2CCc3ccccc32)c2ccc(OCOC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C32H37NO4/c1-32(2,3)31(34)37-22-36-27-17-12-25(13-18-27)30(29-19-14-23-8-6-7-9-28(23)29)24-10-15-26(16-11-24)35-21-20-33(4)5/h6-13,15-18H,14,19-22H2,1-5H3
InChIKeyPFFQQEFAJDKUNC-UHFFFAOYSA-N
MW499.65 g/mol
LogP6.46
Rot. Bonds9

About [4-[2,3-dihydroinden-1-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenoxy]methyl 2,2-dimethylpropanoate

[4-[2,3-dihydroinden-1-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenoxy]methyl 2,2-dimethylpropanoate (PubChem CID 67846715) has the molecular formula C32H37NO4 and a molecular weight of 499.65 g/mol. Its IUPAC name is [4-[2,3-dihydroinden-1-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenoxy]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[2,3-dihydroinden-1-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenoxy]methyl 2,2-dimethylpropanoate
PubChem CID67846715
Molecular FormulaC32H37NO4
Molecular Weight499.65 g/mol
Exact Mass499.27
IUPAC Name[4-[2,3-dihydroinden-1-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenoxy]methyl 2,2-dimethylpropanoate
SMILESCN(C)CCOc1ccc(C(=C2CCc3ccccc32)c2ccc(OCOC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C32H37NO4/c1-32(2,3)31(34)37-22-36-27-17-12-25(13-18-27)30(29-19-14-23-8-6-7-9-28(23)29)24-10-15-26(16-11-24)35-21-20-33(4)5/h6-13,15-18H,14,19-22H2,1-5H3
InChIKeyPFFQQEFAJDKUNC-UHFFFAOYSA-N
XLogP6.46
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[[4-[2-(dimethylamino)ethoxy]phenyl]-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)methyl]phenyl] acetate
CID 67846903
[4-[2-(dimethylamino)ethoxy]phenyl]-[2-[(4-methoxyphenyl)methyl]-3,4-dihydronaphthalen-1-yl]methanone
CID 152692188
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 67846776
[4-[2,3-dihydrochromen-4-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl] cyclopropanecarboxylate
CID 67847233
2-[4-[2-(dimethylamino)ethoxy]phenyl]benzamide
CID 141367169
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
methyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate
CID 175855563
5,6-dihydrobenzo[b][1]benzazepin-11-yl-[4-[3-(dimethylamino)propoxy]phenyl]methanone
CID 162672250
2-(4-tert-butylphenoxy)-N,N-dimethylethanamine
CID 5261951
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;(4-hydroxyphenyl)-phenylmethanone
CID 159812426
4-[2-(dimethylamino)ethoxy]-N-ethylbenzamide
CID 110465146
4-[cyclohexylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenol
CID 86155740

Frequently Asked Questions

What is the IUPAC name of [4-[2,3-dihydroinden-1-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenoxy]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[2,3-dihydroinden-1-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenoxy]methyl 2,2-dimethylpropanoate (CID 67846715) is [4-[2,3-dihydroinden-1-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenoxy]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[2,3-dihydroinden-1-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenoxy]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[2,3-dihydroinden-1-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenoxy]methyl 2,2-dimethylpropanoate is CN(C)CCOc1ccc(C(=C2CCc3ccccc32)c2ccc(OCOC(=O)C(C)(C)C)cc2)cc1.
What is the InChIKey of [4-[2,3-dihydroinden-1-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenoxy]methyl 2,2-dimethylpropanoate?
The InChIKey is PFFQQEFAJDKUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO4/c1-32(2,3)31(34)37-22-36-27-17-12-25(13-18-27)30(29-19-14-23-8-6-7-9-28(23)29)24-10-15-26(16-11-24)35-21-20-33(4)5/h6-13,15-18H,14,19-22H2,1-5H3.
What are the key properties of [4-[2,3-dihydroinden-1-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenoxy]methyl 2,2-dimethylpropanoate?
[4-[2,3-dihydroinden-1-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenoxy]methyl 2,2-dimethylpropanoate has a molecular weight of 499.65 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,3-dihydroinden-1-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenoxy]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 67846715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).