2-(2-isocyanatoethoxy)ethyl 2-methylprop-2-enoate;methane;triphenylmethanethiol;2-[2-(tritylsulfanylcarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate

C58H66N2O8S2 — CID 165071783

IUPAC2-(2-isocyanatoethoxy)ethyl 2-methylprop-2-enoate;methane;triphenylmethanethiol;2-[2-(tritylsulfanylcarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate
SMILESC.C.C=C(C)C(=O)OCCOCCN=C=O.C=C(C)C(=O)OCCOCCNC(=O)SC(c1ccccc1)(c1ccccc1)c1ccccc1.SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29NO4S.C19H16S.C9H13NO4.2CH4/c1-22(2)26(30)33-21-20-32-19-18-29-27(31)34-28(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25;20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(2)9(12)14-6-5-13-4-3-10-7-11;;/h3-17H,1,18-21H2,2H3,(H,29,31);1-15,20H;1,3-6H2,2H3;2*1H4
InChIKeySWQMBHSEBKBPPR-UHFFFAOYSA-N
MW983.31 g/mol
LogP12.20
Rot. Bonds21

About 2-(2-isocyanatoethoxy)ethyl 2-methylprop-2-enoate;methane;triphenylmethanethiol;2-[2-(tritylsulfanylcarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate

2-(2-isocyanatoethoxy)ethyl 2-methylprop-2-enoate;methane;triphenylmethanethiol;2-[2-(tritylsulfanylcarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate (PubChem CID 165071783) has the molecular formula C58H66N2O8S2 and a molecular weight of 983.31 g/mol. Its IUPAC name is 2-(2-isocyanatoethoxy)ethyl 2-methylprop-2-enoate;methane;triphenylmethanethiol;2-[2-(tritylsulfanylcarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(2-isocyanatoethoxy)ethyl 2-methylprop-2-enoate;methane;triphenylmethanethiol;2-[2-(tritylsulfanylcarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate
PubChem CID165071783
Molecular FormulaC58H66N2O8S2
Molecular Weight983.31 g/mol
Exact Mass982.43
IUPAC Name2-(2-isocyanatoethoxy)ethyl 2-methylprop-2-enoate;methane;triphenylmethanethiol;2-[2-(tritylsulfanylcarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate
SMILESC.C.C=C(C)C(=O)OCCOCCN=C=O.C=C(C)C(=O)OCCOCCNC(=O)SC(c1ccccc1)(c1ccccc1)c1ccccc1.SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29NO4S.C19H16S.C9H13NO4.2CH4/c1-22(2)26(30)33-21-20-32-19-18-29-27(31)34-28(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25;20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(2)9(12)14-6-5-13-4-3-10-7-11;;/h3-17H,1,18-21H2,2H3,(H,29,31);1-15,20H;1,3-6H2,2H3;2*1H4
InChIKeySWQMBHSEBKBPPR-UHFFFAOYSA-N
XLogP12.20
TPSA129.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.31
LogP ≤ 512.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

CID 164955421
CID 164955421
2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 21252575
2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 138664730
2-(2-phenylpropan-2-ylamino)ethyl 2-methylprop-2-enoate;hydrochloride
CID 173000095
2-[[1,3-bis(tritylsulfanyl)propan-2-yloxy-hydroxymethyl]amino]ethyl 2-methylprop-2-enoate
CID 167069190
[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylsulfanyl]ethoxy]ethylsulfanyl]-4-oxobutyl] 2-methylprop-2-enoate
CID 161353590
2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 18762112
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 7979
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 139628547
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylcarbonylamino)ethyl 2-methylprop-2-enoate
CID 23324464
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
2-[2-[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]ethoxy]phenyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 118331491

Frequently Asked Questions

What is the IUPAC name of 2-(2-isocyanatoethoxy)ethyl 2-methylprop-2-enoate;methane;triphenylmethanethiol;2-[2-(tritylsulfanylcarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(2-isocyanatoethoxy)ethyl 2-methylprop-2-enoate;methane;triphenylmethanethiol;2-[2-(tritylsulfanylcarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate (CID 165071783) is 2-(2-isocyanatoethoxy)ethyl 2-methylprop-2-enoate;methane;triphenylmethanethiol;2-[2-(tritylsulfanylcarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(2-isocyanatoethoxy)ethyl 2-methylprop-2-enoate;methane;triphenylmethanethiol;2-[2-(tritylsulfanylcarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(2-isocyanatoethoxy)ethyl 2-methylprop-2-enoate;methane;triphenylmethanethiol;2-[2-(tritylsulfanylcarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate is C.C.C=C(C)C(=O)OCCOCCN=C=O.C=C(C)C(=O)OCCOCCNC(=O)SC(c1ccccc1)(c1ccccc1)c1ccccc1.SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(2-isocyanatoethoxy)ethyl 2-methylprop-2-enoate;methane;triphenylmethanethiol;2-[2-(tritylsulfanylcarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is SWQMBHSEBKBPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4S.C19H16S.C9H13NO4.2CH4/c1-22(2)26(30)33-21-20-32-19-18-29-27(31)34-28(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25;20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(2)9(12)14-6-5-13-4-3-10-7-11;;/h3-17H,1,18-21H2,2H3,(H,29,31);1-15,20H;1,3-6H2,2H3;2*1H4.
What are the key properties of 2-(2-isocyanatoethoxy)ethyl 2-methylprop-2-enoate;methane;triphenylmethanethiol;2-[2-(tritylsulfanylcarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate?
2-(2-isocyanatoethoxy)ethyl 2-methylprop-2-enoate;methane;triphenylmethanethiol;2-[2-(tritylsulfanylcarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 983.31 g/mol, XLogP of 12.20, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isocyanatoethoxy)ethyl 2-methylprop-2-enoate;methane;triphenylmethanethiol;2-[2-(tritylsulfanylcarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 165071783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).