8-(3,4-dimethoxyphenyl)-4-methoxy-9,9-dimethyl-7,8-dihydro-5H-benzo[7]annulen-6-one

C22H26O4 — CID 19388232

IUPAC8-(3,4-dimethoxyphenyl)-4-methoxy-9,9-dimethyl-7,8-dihydro-5H-benzo[7]annulen-6-one
SMILESCOc1ccc(C2CC(=O)Cc3c(OC)cccc3C2(C)C)cc1OC
InChIInChI=1S/C22H26O4/c1-22(2)17-7-6-8-19(24-3)16(17)12-15(23)13-18(22)14-9-10-20(25-4)21(11-14)26-5/h6-11,18H,12-13H2,1-5H3
InChIKeyMGYQZNRKQDPOOV-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.29
Rot. Bonds4

About 8-(3,4-dimethoxyphenyl)-4-methoxy-9,9-dimethyl-7,8-dihydro-5H-benzo[7]annulen-6-one

8-(3,4-dimethoxyphenyl)-4-methoxy-9,9-dimethyl-7,8-dihydro-5H-benzo[7]annulen-6-one (PubChem CID 19388232) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 8-(3,4-dimethoxyphenyl)-4-methoxy-9,9-dimethyl-7,8-dihydro-5H-benzo[7]annulen-6-one.

Molecular Properties

Compound Name8-(3,4-dimethoxyphenyl)-4-methoxy-9,9-dimethyl-7,8-dihydro-5H-benzo[7]annulen-6-one
PubChem CID19388232
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name8-(3,4-dimethoxyphenyl)-4-methoxy-9,9-dimethyl-7,8-dihydro-5H-benzo[7]annulen-6-one
SMILESCOc1ccc(C2CC(=O)Cc3c(OC)cccc3C2(C)C)cc1OC
InChIInChI=1S/C22H26O4/c1-22(2)17-7-6-8-19(24-3)16(17)12-15(23)13-18(22)14-9-10-20(25-4)21(11-14)26-5/h6-11,18H,12-13H2,1-5H3
InChIKeyMGYQZNRKQDPOOV-UHFFFAOYSA-N
XLogP4.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dimethoxyphenyl)-4-methoxy-9,9-dimethyl-7,8-dihydro-5H-benzo[7]annulen-6-one?
The IUPAC name of 8-(3,4-dimethoxyphenyl)-4-methoxy-9,9-dimethyl-7,8-dihydro-5H-benzo[7]annulen-6-one (CID 19388232) is 8-(3,4-dimethoxyphenyl)-4-methoxy-9,9-dimethyl-7,8-dihydro-5H-benzo[7]annulen-6-one.
What is the SMILES notation for 8-(3,4-dimethoxyphenyl)-4-methoxy-9,9-dimethyl-7,8-dihydro-5H-benzo[7]annulen-6-one?
The canonical SMILES for 8-(3,4-dimethoxyphenyl)-4-methoxy-9,9-dimethyl-7,8-dihydro-5H-benzo[7]annulen-6-one is COc1ccc(C2CC(=O)Cc3c(OC)cccc3C2(C)C)cc1OC.
What is the InChIKey of 8-(3,4-dimethoxyphenyl)-4-methoxy-9,9-dimethyl-7,8-dihydro-5H-benzo[7]annulen-6-one?
The InChIKey is MGYQZNRKQDPOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-22(2)17-7-6-8-19(24-3)16(17)12-15(23)13-18(22)14-9-10-20(25-4)21(11-14)26-5/h6-11,18H,12-13H2,1-5H3.
What are the key properties of 8-(3,4-dimethoxyphenyl)-4-methoxy-9,9-dimethyl-7,8-dihydro-5H-benzo[7]annulen-6-one?
8-(3,4-dimethoxyphenyl)-4-methoxy-9,9-dimethyl-7,8-dihydro-5H-benzo[7]annulen-6-one has a molecular weight of 354.45 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dimethoxyphenyl)-4-methoxy-9,9-dimethyl-7,8-dihydro-5H-benzo[7]annulen-6-one is sourced from PubChem (CID 19388232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).