ethyl 2-[5-methyl-5-naphthalen-1-yl-2,4-dioxo-3-[3-(3-tritylimidazol-4-yl)propyl]imidazolidin-1-yl]acetate

C43H40N4O4 — CID 142630014

IUPACethyl 2-[5-methyl-5-naphthalen-1-yl-2,4-dioxo-3-[3-(3-tritylimidazol-4-yl)propyl]imidazolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)N(CCCc2cncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)C1(C)c1cccc2ccccc12
InChIInChI=1S/C43H40N4O4/c1-3-51-39(48)30-46-41(50)45(40(49)42(46,2)38-27-15-18-32-17-13-14-26-37(32)38)28-16-25-36-29-44-31-47(36)43(33-19-7-4-8-20-33,34-21-9-5-10-22-34)35-23-11-6-12-24-35/h4-15,17-24,26-27,29,31H,3,16,25,28,30H2,1-2H3
InChIKeyRITLWCZFSKWAOP-UHFFFAOYSA-N
MW676.82 g/mol
LogP7.55
Rot. Bonds12

About ethyl 2-[5-methyl-5-naphthalen-1-yl-2,4-dioxo-3-[3-(3-tritylimidazol-4-yl)propyl]imidazolidin-1-yl]acetate

ethyl 2-[5-methyl-5-naphthalen-1-yl-2,4-dioxo-3-[3-(3-tritylimidazol-4-yl)propyl]imidazolidin-1-yl]acetate (PubChem CID 142630014) has the molecular formula C43H40N4O4 and a molecular weight of 676.82 g/mol. Its IUPAC name is ethyl 2-[5-methyl-5-naphthalen-1-yl-2,4-dioxo-3-[3-(3-tritylimidazol-4-yl)propyl]imidazolidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-methyl-5-naphthalen-1-yl-2,4-dioxo-3-[3-(3-tritylimidazol-4-yl)propyl]imidazolidin-1-yl]acetate
PubChem CID142630014
Molecular FormulaC43H40N4O4
Molecular Weight676.82 g/mol
Exact Mass676.30
IUPAC Nameethyl 2-[5-methyl-5-naphthalen-1-yl-2,4-dioxo-3-[3-(3-tritylimidazol-4-yl)propyl]imidazolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)N(CCCc2cncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)C1(C)c1cccc2ccccc12
InChIInChI=1S/C43H40N4O4/c1-3-51-39(48)30-46-41(50)45(40(49)42(46,2)38-27-15-18-32-17-13-14-26-37(32)38)28-16-25-36-29-44-31-47(36)43(33-19-7-4-8-20-33,34-21-9-5-10-22-34)35-23-11-6-12-24-35/h4-15,17-24,26-27,29,31H,3,16,25,28,30H2,1-2H3
InChIKeyRITLWCZFSKWAOP-UHFFFAOYSA-N
XLogP7.55
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-methyl-5-naphthalen-1-yl-2,4-dioxo-3-[3-(3-tritylimidazol-4-yl)propyl]imidazolidin-1-yl]acetate?
The IUPAC name of ethyl 2-[5-methyl-5-naphthalen-1-yl-2,4-dioxo-3-[3-(3-tritylimidazol-4-yl)propyl]imidazolidin-1-yl]acetate (CID 142630014) is ethyl 2-[5-methyl-5-naphthalen-1-yl-2,4-dioxo-3-[3-(3-tritylimidazol-4-yl)propyl]imidazolidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-methyl-5-naphthalen-1-yl-2,4-dioxo-3-[3-(3-tritylimidazol-4-yl)propyl]imidazolidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-methyl-5-naphthalen-1-yl-2,4-dioxo-3-[3-(3-tritylimidazol-4-yl)propyl]imidazolidin-1-yl]acetate is CCOC(=O)CN1C(=O)N(CCCc2cncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)C1(C)c1cccc2ccccc12.
What is the InChIKey of ethyl 2-[5-methyl-5-naphthalen-1-yl-2,4-dioxo-3-[3-(3-tritylimidazol-4-yl)propyl]imidazolidin-1-yl]acetate?
The InChIKey is RITLWCZFSKWAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N4O4/c1-3-51-39(48)30-46-41(50)45(40(49)42(46,2)38-27-15-18-32-17-13-14-26-37(32)38)28-16-25-36-29-44-31-47(36)43(33-19-7-4-8-20-33,34-21-9-5-10-22-34)35-23-11-6-12-24-35/h4-15,17-24,26-27,29,31H,3,16,25,28,30H2,1-2H3.
What are the key properties of ethyl 2-[5-methyl-5-naphthalen-1-yl-2,4-dioxo-3-[3-(3-tritylimidazol-4-yl)propyl]imidazolidin-1-yl]acetate?
ethyl 2-[5-methyl-5-naphthalen-1-yl-2,4-dioxo-3-[3-(3-tritylimidazol-4-yl)propyl]imidazolidin-1-yl]acetate has a molecular weight of 676.82 g/mol, XLogP of 7.55, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-methyl-5-naphthalen-1-yl-2,4-dioxo-3-[3-(3-tritylimidazol-4-yl)propyl]imidazolidin-1-yl]acetate is sourced from PubChem (CID 142630014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).