ethyl 2-[3-(2-ethoxycarbonylphenyl)-1,4,6,11-tetrapropyl-5,12-dihydrotetracen-2-yl]benzoate

C48H54O4 — CID 23067087

IUPACethyl 2-[3-(2-ethoxycarbonylphenyl)-1,4,6,11-tetrapropyl-5,12-dihydrotetracen-2-yl]benzoate
SMILESCCCc1c2c(c(CCC)c(-c3ccccc3C(=O)OCC)c1-c1ccccc1C(=O)OCC)Cc1c(c(CCC)c3ccccc3c1CCC)C2
InChIInChI=1S/C48H54O4/c1-7-19-31-33-23-13-14-24-34(33)32(20-8-2)42-30-44-36(22-10-4)46(38-26-16-18-28-40(38)48(50)52-12-6)45(35(21-9-3)43(44)29-41(31)42)37-25-15-17-27-39(37)47(49)51-11-5/h13-18,23-28H,7-12,19-22,29-30H2,1-6H3
InChIKeyHWUOCVWKCDZQGK-UHFFFAOYSA-N
MW694.96 g/mol
LogP11.83
Rot. Bonds14

About ethyl 2-[3-(2-ethoxycarbonylphenyl)-1,4,6,11-tetrapropyl-5,12-dihydrotetracen-2-yl]benzoate

ethyl 2-[3-(2-ethoxycarbonylphenyl)-1,4,6,11-tetrapropyl-5,12-dihydrotetracen-2-yl]benzoate (PubChem CID 23067087) has the molecular formula C48H54O4 and a molecular weight of 694.96 g/mol. Its IUPAC name is ethyl 2-[3-(2-ethoxycarbonylphenyl)-1,4,6,11-tetrapropyl-5,12-dihydrotetracen-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-(2-ethoxycarbonylphenyl)-1,4,6,11-tetrapropyl-5,12-dihydrotetracen-2-yl]benzoate
PubChem CID23067087
Molecular FormulaC48H54O4
Molecular Weight694.96 g/mol
Exact Mass694.40
IUPAC Nameethyl 2-[3-(2-ethoxycarbonylphenyl)-1,4,6,11-tetrapropyl-5,12-dihydrotetracen-2-yl]benzoate
SMILESCCCc1c2c(c(CCC)c(-c3ccccc3C(=O)OCC)c1-c1ccccc1C(=O)OCC)Cc1c(c(CCC)c3ccccc3c1CCC)C2
InChIInChI=1S/C48H54O4/c1-7-19-31-33-23-13-14-24-34(33)32(20-8-2)42-30-44-36(22-10-4)46(38-26-16-18-28-40(38)48(50)52-12-6)45(35(21-9-3)43(44)29-41(31)42)37-25-15-17-27-39(37)47(49)51-11-5/h13-18,23-28H,7-12,19-22,29-30H2,1-6H3
InChIKeyHWUOCVWKCDZQGK-UHFFFAOYSA-N
XLogP11.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.96
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 1,4-dibutyl-6,11-dipropyl-5,12-dihydrotetracene-2,3-dicarboxylate
CID 139940268
3,4-bis(2-ethoxycarbonylphenyl)naphthalene-1,2-dicarboxylate
CID 21467787
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
carbonic acid;ethyl 2-propylbenzoate
CID 174721035
ethyl 2-(4-hydroxyphenyl)benzoate
CID 67639185
ethyl 2-(4-methoxycarbonylphenyl)benzoate
CID 170872162
ethyl 2-(4-fluorophenyl)benzoate
CID 43840259
ethyl 2-[2-[2-(1,3-dioxan-2-yl)ethyl]-3-methylphenyl]benzoate
CID 155934705
ethyl 2-amino-3-propylbenzoate
CID 60835647
ethyl dibenzofuran-1-carboxylate
CID 11858911
ethyl 2-[(E)-hydroxy-(3-oxo-1H-inden-2-ylidene)methyl]benzoate
CID 15415722

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-ethoxycarbonylphenyl)-1,4,6,11-tetrapropyl-5,12-dihydrotetracen-2-yl]benzoate?
The IUPAC name of ethyl 2-[3-(2-ethoxycarbonylphenyl)-1,4,6,11-tetrapropyl-5,12-dihydrotetracen-2-yl]benzoate (CID 23067087) is ethyl 2-[3-(2-ethoxycarbonylphenyl)-1,4,6,11-tetrapropyl-5,12-dihydrotetracen-2-yl]benzoate.
What is the SMILES notation for ethyl 2-[3-(2-ethoxycarbonylphenyl)-1,4,6,11-tetrapropyl-5,12-dihydrotetracen-2-yl]benzoate?
The canonical SMILES for ethyl 2-[3-(2-ethoxycarbonylphenyl)-1,4,6,11-tetrapropyl-5,12-dihydrotetracen-2-yl]benzoate is CCCc1c2c(c(CCC)c(-c3ccccc3C(=O)OCC)c1-c1ccccc1C(=O)OCC)Cc1c(c(CCC)c3ccccc3c1CCC)C2.
What is the InChIKey of ethyl 2-[3-(2-ethoxycarbonylphenyl)-1,4,6,11-tetrapropyl-5,12-dihydrotetracen-2-yl]benzoate?
The InChIKey is HWUOCVWKCDZQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54O4/c1-7-19-31-33-23-13-14-24-34(33)32(20-8-2)42-30-44-36(22-10-4)46(38-26-16-18-28-40(38)48(50)52-12-6)45(35(21-9-3)43(44)29-41(31)42)37-25-15-17-27-39(37)47(49)51-11-5/h13-18,23-28H,7-12,19-22,29-30H2,1-6H3.
What are the key properties of ethyl 2-[3-(2-ethoxycarbonylphenyl)-1,4,6,11-tetrapropyl-5,12-dihydrotetracen-2-yl]benzoate?
ethyl 2-[3-(2-ethoxycarbonylphenyl)-1,4,6,11-tetrapropyl-5,12-dihydrotetracen-2-yl]benzoate has a molecular weight of 694.96 g/mol, XLogP of 11.83, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-ethoxycarbonylphenyl)-1,4,6,11-tetrapropyl-5,12-dihydrotetracen-2-yl]benzoate is sourced from PubChem (CID 23067087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).