ethyl 2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-1-carboxylate

C24H28O6 — CID 146373851

IUPACethyl 2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-1-carboxylate
SMILESCCOC(=O)c1c(OC)ccc2c1CCCC=C2c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H28O6/c1-6-30-24(25)22-18-10-8-7-9-16(17(18)11-12-19(22)26-2)15-13-20(27-3)23(29-5)21(14-15)28-4/h9,11-14H,6-8,10H2,1-5H3
InChIKeyKDDFTMVHVWHOFZ-UHFFFAOYSA-N
MW412.48 g/mol
LogP4.67
Rot. Bonds7

About ethyl 2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-1-carboxylate

ethyl 2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-1-carboxylate (PubChem CID 146373851) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is ethyl 2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-1-carboxylate
PubChem CID146373851
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Nameethyl 2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-1-carboxylate
SMILESCCOC(=O)c1c(OC)ccc2c1CCCC=C2c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H28O6/c1-6-30-24(25)22-18-10-8-7-9-16(17(18)11-12-19(22)26-2)15-13-20(27-3)23(29-5)21(14-15)28-4/h9,11-14H,6-8,10H2,1-5H3
InChIKeyKDDFTMVHVWHOFZ-UHFFFAOYSA-N
XLogP4.67
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-1-carboxylate?
The IUPAC name of ethyl 2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-1-carboxylate (CID 146373851) is ethyl 2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-1-carboxylate.
What is the SMILES notation for ethyl 2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-1-carboxylate?
The canonical SMILES for ethyl 2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-1-carboxylate is CCOC(=O)c1c(OC)ccc2c1CCCC=C2c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl 2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-1-carboxylate?
The InChIKey is KDDFTMVHVWHOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O6/c1-6-30-24(25)22-18-10-8-7-9-16(17(18)11-12-19(22)26-2)15-13-20(27-3)23(29-5)21(14-15)28-4/h9,11-14H,6-8,10H2,1-5H3.
What are the key properties of ethyl 2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-1-carboxylate?
ethyl 2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-1-carboxylate has a molecular weight of 412.48 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-1-carboxylate is sourced from PubChem (CID 146373851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).