ethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride

C32H35ClN4O6 — CID 157480216

IUPACethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride
SMILESCCCc1ccc(C(=O)Cl)cc1.CCCc1ccc(C(=O)Nc2nc(Cc3ccc(C(=O)OCC)o3)[nH]c2C(N)=O)cc1
InChIInChI=1S/C22H24N4O5.C10H11ClO/c1-3-5-13-6-8-14(9-7-13)21(28)26-20-18(19(23)27)24-17(25-20)12-15-10-11-16(31-15)22(29)30-4-2;1-2-3-8-4-6-9(7-5-8)10(11)12/h6-11H,3-5,12H2,1-2H3,(H2,23,27)(H,24,25)(H,26,28);4-7H,2-3H2,1H3
InChIKeyBWBOXNVVFWTOKT-UHFFFAOYSA-N
MW607.11 g/mol
LogP6.09
Rot. Bonds12

About ethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride

ethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride (PubChem CID 157480216) has the molecular formula C32H35ClN4O6 and a molecular weight of 607.11 g/mol. Its IUPAC name is ethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride.

Molecular Properties

Compound Nameethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride
PubChem CID157480216
Molecular FormulaC32H35ClN4O6
Molecular Weight607.11 g/mol
Exact Mass606.22
IUPAC Nameethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride
SMILESCCCc1ccc(C(=O)Cl)cc1.CCCc1ccc(C(=O)Nc2nc(Cc3ccc(C(=O)OCC)o3)[nH]c2C(N)=O)cc1
InChIInChI=1S/C22H24N4O5.C10H11ClO/c1-3-5-13-6-8-14(9-7-13)21(28)26-20-18(19(23)27)24-17(25-20)12-15-10-11-16(31-15)22(29)30-4-2;1-2-3-8-4-6-9(7-5-8)10(11)12/h6-11H,3-5,12H2,1-2H3,(H2,23,27)(H,24,25)(H,26,28);4-7H,2-3H2,1H3
InChIKeyBWBOXNVVFWTOKT-UHFFFAOYSA-N
XLogP6.09
TPSA157.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.11
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride?
The IUPAC name of ethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride (CID 157480216) is ethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride.
What is the SMILES notation for ethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride?
The canonical SMILES for ethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride is CCCc1ccc(C(=O)Cl)cc1.CCCc1ccc(C(=O)Nc2nc(Cc3ccc(C(=O)OCC)o3)[nH]c2C(N)=O)cc1.
What is the InChIKey of ethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride?
The InChIKey is BWBOXNVVFWTOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5.C10H11ClO/c1-3-5-13-6-8-14(9-7-13)21(28)26-20-18(19(23)27)24-17(25-20)12-15-10-11-16(31-15)22(29)30-4-2;1-2-3-8-4-6-9(7-5-8)10(11)12/h6-11H,3-5,12H2,1-2H3,(H2,23,27)(H,24,25)(H,26,28);4-7H,2-3H2,1H3.
What are the key properties of ethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride?
ethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride has a molecular weight of 607.11 g/mol, XLogP of 6.09, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride is sourced from PubChem (CID 157480216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).