(E)-3-(3,5-dimethoxyphenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one

C26H32O3 — CID 50925612

IUPAC(E)-3-(3,5-dimethoxyphenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cc3c(cc2C)C(C)(C)CCC3(C)C)cc(OC)c1
InChIInChI=1S/C26H32O3/c1-17-12-22-23(26(4,5)11-10-25(22,2)3)16-21(17)24(27)9-8-18-13-19(28-6)15-20(14-18)29-7/h8-9,12-16H,10-11H2,1-7H3/b9-8+
InChIKeyOCHAYZGKJIRVJX-CMDGGOBGSA-N
MW392.54 g/mol
LogP6.26
Rot. Bonds5

About (E)-3-(3,5-dimethoxyphenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one

(E)-3-(3,5-dimethoxyphenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one (PubChem CID 50925612) has the molecular formula C26H32O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is (E)-3-(3,5-dimethoxyphenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-dimethoxyphenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one
PubChem CID50925612
Molecular FormulaC26H32O3
Molecular Weight392.54 g/mol
Exact Mass392.24
IUPAC Name(E)-3-(3,5-dimethoxyphenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cc3c(cc2C)C(C)(C)CCC3(C)C)cc(OC)c1
InChIInChI=1S/C26H32O3/c1-17-12-22-23(26(4,5)11-10-25(22,2)3)16-21(17)24(27)9-8-18-13-19(28-6)15-20(14-18)29-7/h8-9,12-16H,10-11H2,1-7H3/b9-8+
InChIKeyOCHAYZGKJIRVJX-CMDGGOBGSA-N
XLogP6.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-3-(3,5-dimethoxyphenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one (CID 50925612) is (E)-3-(3,5-dimethoxyphenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-dimethoxyphenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-dimethoxyphenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2cc3c(cc2C)C(C)(C)CCC3(C)C)cc(OC)c1.
What is the InChIKey of (E)-3-(3,5-dimethoxyphenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one?
The InChIKey is OCHAYZGKJIRVJX-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H32O3/c1-17-12-22-23(26(4,5)11-10-25(22,2)3)16-21(17)24(27)9-8-18-13-19(28-6)15-20(14-18)29-7/h8-9,12-16H,10-11H2,1-7H3/b9-8+.
What are the key properties of (E)-3-(3,5-dimethoxyphenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one?
(E)-3-(3,5-dimethoxyphenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one has a molecular weight of 392.54 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethoxyphenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 50925612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).