tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;3-(1H-imidazol-2-ylmethyl)benzoic acid;methane

C30H38N4O6 — CID 158347607

IUPACtert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;3-(1H-imidazol-2-ylmethyl)benzoic acid;methane
SMILESC.C.COC(=O)c1cccc(Cc2nccn2C(=O)OC(C)(C)C)c1.O=C(O)c1cccc(Cc2ncc[nH]2)c1
InChIInChI=1S/C17H20N2O4.C11H10N2O2.2CH4/c1-17(2,3)23-16(21)19-9-8-18-14(19)11-12-6-5-7-13(10-12)15(20)22-4;14-11(15)9-3-1-2-8(6-9)7-10-12-4-5-13-10;;/h5-10H,11H2,1-4H3;1-6H,7H2,(H,12,13)(H,14,15);2*1H4
InChIKeyGRXRXDQRLRDIMT-UHFFFAOYSA-N
MW550.66 g/mol
LogP6.01
Rot. Bonds6

About tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;3-(1H-imidazol-2-ylmethyl)benzoic acid;methane

tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;3-(1H-imidazol-2-ylmethyl)benzoic acid;methane (PubChem CID 158347607) has the molecular formula C30H38N4O6 and a molecular weight of 550.66 g/mol. Its IUPAC name is tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;3-(1H-imidazol-2-ylmethyl)benzoic acid;methane.

Molecular Properties

Compound Nametert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;3-(1H-imidazol-2-ylmethyl)benzoic acid;methane
PubChem CID158347607
Molecular FormulaC30H38N4O6
Molecular Weight550.66 g/mol
Exact Mass550.28
IUPAC Nametert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;3-(1H-imidazol-2-ylmethyl)benzoic acid;methane
SMILESC.C.COC(=O)c1cccc(Cc2nccn2C(=O)OC(C)(C)C)c1.O=C(O)c1cccc(Cc2ncc[nH]2)c1
InChIInChI=1S/C17H20N2O4.C11H10N2O2.2CH4/c1-17(2,3)23-16(21)19-9-8-18-14(19)11-12-6-5-7-13(10-12)15(20)22-4;14-11(15)9-3-1-2-8(6-9)7-10-12-4-5-13-10;;/h5-10H,11H2,1-4H3;1-6H,7H2,(H,12,13)(H,14,15);2*1H4
InChIKeyGRXRXDQRLRDIMT-UHFFFAOYSA-N
XLogP6.01
TPSA136.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;3-(1H-imidazol-2-ylmethyl)benzoic acid;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoate
CID 70300722
3-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid
CID 70302947
methyl 3-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoate
CID 70329233
Benzoic acid-2,2'-biimidazole (2/1)
CID 139080081
1,1'-[1,4-Phenylenebis(methylene)]bis(2-methyl-1H-imidazol-3-ium) 2,4-dicarboxybenzene-1,5-dicarboxylate monohydrate
CID 139081472
2-fluoro-5-{[1-(1H-imidazol-2-ylmethyl)-3-pyrrolidinyl]methyl}benzoic acid
CID 168467557
3-{[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl}benzoic acid
CID 56884055
4-{1-[3-(1H-imidazol-2-yl)benzoyl]-3-pyrrolidinyl}benzoic acid
CID 56909627
4-{[bis(1H-imidazol-2-ylmethyl)-amino]-methyl}-N-(4-benzyloxycarbonylaminobutyl)-benzamide
CID 10481632
4-{[bis(1H-imidazol-2-ylmethyl)amino]methyl}naphthalene-1-carboxylic Acid
CID 21084461
4-((((1H-imidazol-2-yl)methyl)(tert-butoxycarbonyl)amino)methyl)benzoic acid
CID 21973612
4-[[1-(1H-imidazol-2-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalene-1-carboxylic acid
CID 21973620

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;3-(1H-imidazol-2-ylmethyl)benzoic acid;methane?
The IUPAC name of tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;3-(1H-imidazol-2-ylmethyl)benzoic acid;methane (CID 158347607) is tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;3-(1H-imidazol-2-ylmethyl)benzoic acid;methane.
What is the SMILES notation for tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;3-(1H-imidazol-2-ylmethyl)benzoic acid;methane?
The canonical SMILES for tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;3-(1H-imidazol-2-ylmethyl)benzoic acid;methane is C.C.COC(=O)c1cccc(Cc2nccn2C(=O)OC(C)(C)C)c1.O=C(O)c1cccc(Cc2ncc[nH]2)c1.
What is the InChIKey of tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;3-(1H-imidazol-2-ylmethyl)benzoic acid;methane?
The InChIKey is GRXRXDQRLRDIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4.C11H10N2O2.2CH4/c1-17(2,3)23-16(21)19-9-8-18-14(19)11-12-6-5-7-13(10-12)15(20)22-4;14-11(15)9-3-1-2-8(6-9)7-10-12-4-5-13-10;;/h5-10H,11H2,1-4H3;1-6H,7H2,(H,12,13)(H,14,15);2*1H4.
What are the key properties of tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;3-(1H-imidazol-2-ylmethyl)benzoic acid;methane?
tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;3-(1H-imidazol-2-ylmethyl)benzoic acid;methane has a molecular weight of 550.66 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;3-(1H-imidazol-2-ylmethyl)benzoic acid;methane is sourced from PubChem (CID 158347607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).