2-(dimethylamino)ethyl (2Z)-2-(8,9b-dimethyl-4,4a-dihydrodibenzofuran-3-ylidene)acetate

C20H25NO3 — CID 6447645

IUPAC2-(dimethylamino)ethyl (2Z)-2-(8,9b-dimethyl-4,4a-dihydrodibenzofuran-3-ylidene)acetate
SMILESCc1ccc2c(c1)C1(C)C=C/C(=C\C(=O)OCCN(C)C)CC1O2
InChIInChI=1S/C20H25NO3/c1-14-5-6-17-16(11-14)20(2)8-7-15(12-18(20)24-17)13-19(22)23-10-9-21(3)4/h5-8,11,13,18H,9-10,12H2,1-4H3/b15-13+
InChIKeyKLAJJCIIFWSFNY-FYWRMAATSA-N
MW327.42 g/mol
LogP3.00
Rot. Bonds4

About 2-(dimethylamino)ethyl (2Z)-2-(8,9b-dimethyl-4,4a-dihydrodibenzofuran-3-ylidene)acetate

2-(dimethylamino)ethyl (2Z)-2-(8,9b-dimethyl-4,4a-dihydrodibenzofuran-3-ylidene)acetate (PubChem CID 6447645) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl (2Z)-2-(8,9b-dimethyl-4,4a-dihydrodibenzofuran-3-ylidene)acetate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl (2Z)-2-(8,9b-dimethyl-4,4a-dihydrodibenzofuran-3-ylidene)acetate
PubChem CID6447645
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name2-(dimethylamino)ethyl (2Z)-2-(8,9b-dimethyl-4,4a-dihydrodibenzofuran-3-ylidene)acetate
SMILESCc1ccc2c(c1)C1(C)C=C/C(=C\C(=O)OCCN(C)C)CC1O2
InChIInChI=1S/C20H25NO3/c1-14-5-6-17-16(11-14)20(2)8-7-15(12-18(20)24-17)13-19(22)23-10-9-21(3)4/h5-8,11,13,18H,9-10,12H2,1-4H3/b15-13+
InChIKeyKLAJJCIIFWSFNY-FYWRMAATSA-N
XLogP3.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl (2Z)-2-(8,9b-dimethyl-4,4a-dihydrodibenzofuran-3-ylidene)acetate?
The IUPAC name of 2-(dimethylamino)ethyl (2Z)-2-(8,9b-dimethyl-4,4a-dihydrodibenzofuran-3-ylidene)acetate (CID 6447645) is 2-(dimethylamino)ethyl (2Z)-2-(8,9b-dimethyl-4,4a-dihydrodibenzofuran-3-ylidene)acetate.
What is the SMILES notation for 2-(dimethylamino)ethyl (2Z)-2-(8,9b-dimethyl-4,4a-dihydrodibenzofuran-3-ylidene)acetate?
The canonical SMILES for 2-(dimethylamino)ethyl (2Z)-2-(8,9b-dimethyl-4,4a-dihydrodibenzofuran-3-ylidene)acetate is Cc1ccc2c(c1)C1(C)C=C/C(=C\C(=O)OCCN(C)C)CC1O2.
What is the InChIKey of 2-(dimethylamino)ethyl (2Z)-2-(8,9b-dimethyl-4,4a-dihydrodibenzofuran-3-ylidene)acetate?
The InChIKey is KLAJJCIIFWSFNY-FYWRMAATSA-N. The full InChI is InChI=1S/C20H25NO3/c1-14-5-6-17-16(11-14)20(2)8-7-15(12-18(20)24-17)13-19(22)23-10-9-21(3)4/h5-8,11,13,18H,9-10,12H2,1-4H3/b15-13+.
What are the key properties of 2-(dimethylamino)ethyl (2Z)-2-(8,9b-dimethyl-4,4a-dihydrodibenzofuran-3-ylidene)acetate?
2-(dimethylamino)ethyl (2Z)-2-(8,9b-dimethyl-4,4a-dihydrodibenzofuran-3-ylidene)acetate has a molecular weight of 327.42 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl (2Z)-2-(8,9b-dimethyl-4,4a-dihydrodibenzofuran-3-ylidene)acetate is sourced from PubChem (CID 6447645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).