methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)prop-2-enoate

C34H29N3O4 — CID 10951677

IUPACmethyl (Z)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)OCc1ccccc1
InChIInChI=1S/C34H29N3O4/c1-40-32(38)31(36-33(39)41-24-26-14-6-2-7-15-26)22-30-23-37(25-35-30)34(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-23,25H,24H2,1H3,(H,36,39)/b31-22-
InChIKeyZMHWRHPPVOOUQV-VAMRJTSQSA-N
MW543.62 g/mol
LogP6.16
Rot. Bonds9

About methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)prop-2-enoate

methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)prop-2-enoate (PubChem CID 10951677) has the molecular formula C34H29N3O4 and a molecular weight of 543.62 g/mol. Its IUPAC name is methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)prop-2-enoate
PubChem CID10951677
Molecular FormulaC34H29N3O4
Molecular Weight543.62 g/mol
Exact Mass543.22
IUPAC Namemethyl (Z)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)OCc1ccccc1
InChIInChI=1S/C34H29N3O4/c1-40-32(38)31(36-33(39)41-24-26-14-6-2-7-15-26)22-30-23-37(25-35-30)34(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-23,25H,24H2,1H3,(H,36,39)/b31-22-
InChIKeyZMHWRHPPVOOUQV-VAMRJTSQSA-N
XLogP6.16
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)prop-2-enoate 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 (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 118470031
benzyl N-[N-phenylmethoxycarbonyl-N'-[2-(1-tritylimidazol-4-yl)ethyl]carbamimidoyl]carbamate
CID 25149517
methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate
CID 58818860
methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate
CID 69433708
methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(6-phenyl-3-pyridinyl)prop-2-enoate
CID 154701023
methyl (Z)-3-(4-methylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 86604643
dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate
CID 15125985
methyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 59021843
4-(2-phenylbut-1-enyl)-1-tritylimidazole
CID 66625783
benzyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
CID 102137905
N-[(E)-1-dimethoxyphosphoryl-2-(1-tritylimidazol-4-yl)ethenyl]formamide
CID 5468398
methyl 3-[6-(dimethylamino)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrimidin-4-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 67368257

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)prop-2-enoate (CID 10951677) is methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)prop-2-enoate is COC(=O)/C(=C/c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)prop-2-enoate?
The InChIKey is ZMHWRHPPVOOUQV-VAMRJTSQSA-N. The full InChI is InChI=1S/C34H29N3O4/c1-40-32(38)31(36-33(39)41-24-26-14-6-2-7-15-26)22-30-23-37(25-35-30)34(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-23,25H,24H2,1H3,(H,36,39)/b31-22-.
What are the key properties of methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)prop-2-enoate?
methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)prop-2-enoate has a molecular weight of 543.62 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)prop-2-enoate is sourced from PubChem (CID 10951677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).