2-acetamidoethyl 4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carboxylate

C30H31Cl2N3O5 — CID 53494982

IUPAC2-acetamidoethyl 4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carboxylate
SMILESCOc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)OCCNC(C)=O)c(OC(C)C)c1
InChIInChI=1S/C30H31Cl2N3O5/c1-18(2)40-26-17-24(38-4)13-14-25(26)29-34-27(20-5-9-22(31)10-6-20)28(21-7-11-23(32)12-8-21)35(29)30(37)39-16-15-33-19(3)36/h5-14,17-18,27-28H,15-16H2,1-4H3,(H,33,36)
InChIKeyHNUNESUWSUPMBR-UHFFFAOYSA-N
MW584.50 g/mol
LogP6.61
Rot. Bonds9

About 2-acetamidoethyl 4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carboxylate

2-acetamidoethyl 4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carboxylate (PubChem CID 53494982) has the molecular formula C30H31Cl2N3O5 and a molecular weight of 584.50 g/mol. Its IUPAC name is 2-acetamidoethyl 4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

Compound Name2-acetamidoethyl 4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carboxylate
PubChem CID53494982
Molecular FormulaC30H31Cl2N3O5
Molecular Weight584.50 g/mol
Exact Mass583.16
IUPAC Name2-acetamidoethyl 4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carboxylate
SMILESCOc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)OCCNC(C)=O)c(OC(C)C)c1
InChIInChI=1S/C30H31Cl2N3O5/c1-18(2)40-26-17-24(38-4)13-14-25(26)29-34-27(20-5-9-22(31)10-6-20)28(21-7-11-23(32)12-8-21)35(29)30(37)39-16-15-33-19(3)36/h5-14,17-18,27-28H,15-16H2,1-4H3,(H,33,36)
InChIKeyHNUNESUWSUPMBR-UHFFFAOYSA-N
XLogP6.61
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.50
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamidoethyl 4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carboxylate?
The IUPAC name of 2-acetamidoethyl 4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carboxylate (CID 53494982) is 2-acetamidoethyl 4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carboxylate.
What is the SMILES notation for 2-acetamidoethyl 4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carboxylate?
The canonical SMILES for 2-acetamidoethyl 4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carboxylate is COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)OCCNC(C)=O)c(OC(C)C)c1.
What is the InChIKey of 2-acetamidoethyl 4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carboxylate?
The InChIKey is HNUNESUWSUPMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N3O5/c1-18(2)40-26-17-24(38-4)13-14-25(26)29-34-27(20-5-9-22(31)10-6-20)28(21-7-11-23(32)12-8-21)35(29)30(37)39-16-15-33-19(3)36/h5-14,17-18,27-28H,15-16H2,1-4H3,(H,33,36).
What are the key properties of 2-acetamidoethyl 4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carboxylate?
2-acetamidoethyl 4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 584.50 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoethyl 4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 53494982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).