ethyl 4-[5,6,7-tris(4-ethoxycarbonylphenyl)-1-methylindazol-4-yl]benzoate

C44H40N2O8 — CID 132967580

IUPACethyl 4-[5,6,7-tris(4-ethoxycarbonylphenyl)-1-methylindazol-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(-c3ccc(C(=O)OCC)cc3)c(-c3ccc(C(=O)OCC)cc3)c3c(cnn3C)c2-c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C44H40N2O8/c1-6-51-41(47)31-18-10-27(11-19-31)36-35-26-45-46(5)40(35)39(30-16-24-34(25-17-30)44(50)54-9-4)38(29-14-22-33(23-15-29)43(49)53-8-3)37(36)28-12-20-32(21-13-28)42(48)52-7-2/h10-26H,6-9H2,1-5H3
InChIKeyKMZSMFZZMAUHGZ-UHFFFAOYSA-N
MW724.81 g/mol
LogP8.95
Rot. Bonds12

About ethyl 4-[5,6,7-tris(4-ethoxycarbonylphenyl)-1-methylindazol-4-yl]benzoate

ethyl 4-[5,6,7-tris(4-ethoxycarbonylphenyl)-1-methylindazol-4-yl]benzoate (PubChem CID 132967580) has the molecular formula C44H40N2O8 and a molecular weight of 724.81 g/mol. Its IUPAC name is ethyl 4-[5,6,7-tris(4-ethoxycarbonylphenyl)-1-methylindazol-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5,6,7-tris(4-ethoxycarbonylphenyl)-1-methylindazol-4-yl]benzoate
PubChem CID132967580
Molecular FormulaC44H40N2O8
Molecular Weight724.81 g/mol
Exact Mass724.28
IUPAC Nameethyl 4-[5,6,7-tris(4-ethoxycarbonylphenyl)-1-methylindazol-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(-c3ccc(C(=O)OCC)cc3)c(-c3ccc(C(=O)OCC)cc3)c3c(cnn3C)c2-c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C44H40N2O8/c1-6-51-41(47)31-18-10-27(11-19-31)36-35-26-45-46(5)40(35)39(30-16-24-34(25-17-30)44(50)54-9-4)38(29-14-22-33(23-15-29)43(49)53-8-3)37(36)28-12-20-32(21-13-28)42(48)52-7-2/h10-26H,6-9H2,1-5H3
InChIKeyKMZSMFZZMAUHGZ-UHFFFAOYSA-N
XLogP8.95
TPSA123.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.81
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[5-(4-ethoxycarbonylphenyl)-1-methylpyrrol-2-yl]benzoate
CID 102204589
ethyl 4-pyrimidin-5-ylbenzoate
CID 12946641
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-(4-trimethylsilylphenyl)benzoate
CID 162408252
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121
ethyl 4-(1H-pyrazol-4-yl)benzoate
CID 121435985
ethyl 4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzoate
CID 162378409
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(4-sulfanylphenyl)benzoate
CID 70674807
ethyl 4-(furan-3-yl)benzoate
CID 86071197
ethyl 4-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]benzoate
CID 973643

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5,6,7-tris(4-ethoxycarbonylphenyl)-1-methylindazol-4-yl]benzoate?
The IUPAC name of ethyl 4-[5,6,7-tris(4-ethoxycarbonylphenyl)-1-methylindazol-4-yl]benzoate (CID 132967580) is ethyl 4-[5,6,7-tris(4-ethoxycarbonylphenyl)-1-methylindazol-4-yl]benzoate.
What is the SMILES notation for ethyl 4-[5,6,7-tris(4-ethoxycarbonylphenyl)-1-methylindazol-4-yl]benzoate?
The canonical SMILES for ethyl 4-[5,6,7-tris(4-ethoxycarbonylphenyl)-1-methylindazol-4-yl]benzoate is CCOC(=O)c1ccc(-c2c(-c3ccc(C(=O)OCC)cc3)c(-c3ccc(C(=O)OCC)cc3)c3c(cnn3C)c2-c2ccc(C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[5,6,7-tris(4-ethoxycarbonylphenyl)-1-methylindazol-4-yl]benzoate?
The InChIKey is KMZSMFZZMAUHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N2O8/c1-6-51-41(47)31-18-10-27(11-19-31)36-35-26-45-46(5)40(35)39(30-16-24-34(25-17-30)44(50)54-9-4)38(29-14-22-33(23-15-29)43(49)53-8-3)37(36)28-12-20-32(21-13-28)42(48)52-7-2/h10-26H,6-9H2,1-5H3.
What are the key properties of ethyl 4-[5,6,7-tris(4-ethoxycarbonylphenyl)-1-methylindazol-4-yl]benzoate?
ethyl 4-[5,6,7-tris(4-ethoxycarbonylphenyl)-1-methylindazol-4-yl]benzoate has a molecular weight of 724.81 g/mol, XLogP of 8.95, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5,6,7-tris(4-ethoxycarbonylphenyl)-1-methylindazol-4-yl]benzoate is sourced from PubChem (CID 132967580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).