(E)-1-(2,3-dihydro-1H-inden-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one

C21H22O4 — CID 8832164

IUPAC(E)-1-(2,3-dihydro-1H-inden-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H22O4/c1-23-19-13-21(25-3)20(24-2)12-17(19)9-10-18(22)16-8-7-14-5-4-6-15(14)11-16/h7-13H,4-6H2,1-3H3/b10-9+
InChIKeyUQLZFPIJWPZAMC-MDZDMXLPSA-N
MW338.40 g/mol
LogP4.10
Rot. Bonds6

About (E)-1-(2,3-dihydro-1H-inden-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-(2,3-dihydro-1H-inden-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 8832164) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is (E)-1-(2,3-dihydro-1H-inden-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,3-dihydro-1H-inden-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID8832164
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name(E)-1-(2,3-dihydro-1H-inden-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H22O4/c1-23-19-13-21(25-3)20(24-2)12-17(19)9-10-18(22)16-8-7-14-5-4-6-15(14)11-16/h7-13H,4-6H2,1-3H3/b10-9+
InChIKeyUQLZFPIJWPZAMC-MDZDMXLPSA-N
XLogP4.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.10
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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Related Compounds

[3-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid
CID 155809898
4-[(E)-3-(2,3-dihydro-1H-inden-5-yl)-3-oxoprop-1-enyl]benzoic acid
CID 8832153
(E)-1-(4-aminophenyl)-3-(2,4-dimethoxy-5-methylphenyl)prop-2-en-1-one
CID 18179134
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787877
(E)-1-(4-prop-2-enoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 59084049
3-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2860349
(E)-1-(1-methylpyrazol-4-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 19543246
(E)-3-(4-hydroxyphenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-en-1-one
CID 27111136
(E)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoic acid
CID 6199583
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515331
2,3-dihydro-1H-inden-5-yl-(2-methoxyphenyl)methanone
CID 43338938
(E)-1-(4-aminophenyl)-3-[2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]prop-2-en-1-one
CID 18178587

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,3-dihydro-1H-inden-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,3-dihydro-1H-inden-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 8832164) is (E)-1-(2,3-dihydro-1H-inden-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,3-dihydro-1H-inden-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,3-dihydro-1H-inden-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of (E)-1-(2,3-dihydro-1H-inden-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is UQLZFPIJWPZAMC-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H22O4/c1-23-19-13-21(25-3)20(24-2)12-17(19)9-10-18(22)16-8-7-14-5-4-6-15(14)11-16/h7-13H,4-6H2,1-3H3/b10-9+.
What are the key properties of (E)-1-(2,3-dihydro-1H-inden-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-(2,3-dihydro-1H-inden-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 338.40 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,3-dihydro-1H-inden-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 8832164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).