ethyl [9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromen-1-yl]oxymethyl carbonate

C28H36O5 — CID 155461471

IUPACethyl [9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromen-1-yl]oxymethyl carbonate
SMILESC=C1Oc2cc(C(C)(C)CCCCCC)cc(OCOC(=O)OCC)c2-c2cc(C)ccc21
InChIInChI=1S/C28H36O5/c1-7-9-10-11-14-28(5,6)21-16-24(31-18-32-27(29)30-8-2)26-23-15-19(3)12-13-22(23)20(4)33-25(26)17-21/h12-13,15-17H,4,7-11,14,18H2,1-3,5-6H3
InChIKeyFMQOFMCQZBNMAB-UHFFFAOYSA-N
MW452.59 g/mol
LogP7.78
Rot. Bonds10

About ethyl [9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromen-1-yl]oxymethyl carbonate

ethyl [9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromen-1-yl]oxymethyl carbonate (PubChem CID 155461471) has the molecular formula C28H36O5 and a molecular weight of 452.59 g/mol. Its IUPAC name is ethyl [9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromen-1-yl]oxymethyl carbonate.

Molecular Properties

Compound Nameethyl [9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromen-1-yl]oxymethyl carbonate
PubChem CID155461471
Molecular FormulaC28H36O5
Molecular Weight452.59 g/mol
Exact Mass452.26
IUPAC Nameethyl [9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromen-1-yl]oxymethyl carbonate
SMILESC=C1Oc2cc(C(C)(C)CCCCCC)cc(OCOC(=O)OCC)c2-c2cc(C)ccc21
InChIInChI=1S/C28H36O5/c1-7-9-10-11-14-28(5,6)21-16-24(31-18-32-27(29)30-8-2)26-23-15-19(3)12-13-22(23)20(4)33-25(26)17-21/h12-13,15-17H,4,7-11,14,18H2,1-3,5-6H3
InChIKeyFMQOFMCQZBNMAB-UHFFFAOYSA-N
XLogP7.78
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl [9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromen-1-yl]oxymethyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(ethoxymethoxy)-9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromene
CID 155461252
1,3-bis(ethoxymethoxy)-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)benzene
CID 155461306
dimethyl 2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl phosphate
CID 155575548
1-[benzyl(methoxy)phosphoryl]oxy-3-[benzyl(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)benzene
CID 167674736
3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol
CID 155575872
3-[methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphoryl]propyl acetate
CID 155575600
benzyl-methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphane
CID 155575479
methyl N-[[3-hydroxy-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)phenoxy]methyl]-N-phenylcarbamate
CID 155461308
2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride
CID 170928722
5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid
CID 54274624
[3-(ethoxycarbonyloxymethoxy)-2-(3-methylphenyl)-5-propylphenoxy]methyl ethyl carbonate
CID 155461348
methyl 1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate
CID 10597702

Frequently Asked Questions

What is the IUPAC name of ethyl [9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromen-1-yl]oxymethyl carbonate?
The IUPAC name of ethyl [9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromen-1-yl]oxymethyl carbonate (CID 155461471) is ethyl [9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromen-1-yl]oxymethyl carbonate.
What is the SMILES notation for ethyl [9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromen-1-yl]oxymethyl carbonate?
The canonical SMILES for ethyl [9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromen-1-yl]oxymethyl carbonate is C=C1Oc2cc(C(C)(C)CCCCCC)cc(OCOC(=O)OCC)c2-c2cc(C)ccc21.
What is the InChIKey of ethyl [9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromen-1-yl]oxymethyl carbonate?
The InChIKey is FMQOFMCQZBNMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O5/c1-7-9-10-11-14-28(5,6)21-16-24(31-18-32-27(29)30-8-2)26-23-15-19(3)12-13-22(23)20(4)33-25(26)17-21/h12-13,15-17H,4,7-11,14,18H2,1-3,5-6H3.
What are the key properties of ethyl [9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromen-1-yl]oxymethyl carbonate?
ethyl [9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromen-1-yl]oxymethyl carbonate has a molecular weight of 452.59 g/mol, XLogP of 7.78, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromen-1-yl]oxymethyl carbonate is sourced from PubChem (CID 155461471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).