tert-butyl N-[3-[4-[2-[4-(2,2-dicyano-1-thiophen-2-ylethenyl)phenyl]-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]propyl]carbamate

C43H39N3O4S — CID 123297940

IUPACtert-butyl N-[3-[4-[2-[4-(2,2-dicyano-1-thiophen-2-ylethenyl)phenyl]-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]propyl]carbamate
SMILESCOc1ccc(C(=C(c2ccccc2)c2ccc(C(=C(C#N)C#N)c3cccs3)cc2)c2ccc(OCCCNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C43H39N3O4S/c1-43(2,3)50-42(47)46-25-9-26-49-37-23-19-34(20-24-37)41(33-17-21-36(48-4)22-18-33)40(30-10-6-5-7-11-30)32-15-13-31(14-16-32)39(35(28-44)29-45)38-12-8-27-51-38/h5-8,10-24,27H,9,25-26H2,1-4H3,(H,46,47)
InChIKeyUCLAISBFRAOLLS-UHFFFAOYSA-N
MW693.87 g/mol
LogP9.91
Rot. Bonds12

About tert-butyl N-[3-[4-[2-[4-(2,2-dicyano-1-thiophen-2-ylethenyl)phenyl]-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]propyl]carbamate

tert-butyl N-[3-[4-[2-[4-(2,2-dicyano-1-thiophen-2-ylethenyl)phenyl]-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]propyl]carbamate (PubChem CID 123297940) has the molecular formula C43H39N3O4S and a molecular weight of 693.87 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[2-[4-(2,2-dicyano-1-thiophen-2-ylethenyl)phenyl]-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[2-[4-(2,2-dicyano-1-thiophen-2-ylethenyl)phenyl]-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]propyl]carbamate
PubChem CID123297940
Molecular FormulaC43H39N3O4S
Molecular Weight693.87 g/mol
Exact Mass693.27
IUPAC Nametert-butyl N-[3-[4-[2-[4-(2,2-dicyano-1-thiophen-2-ylethenyl)phenyl]-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]propyl]carbamate
SMILESCOc1ccc(C(=C(c2ccccc2)c2ccc(C(=C(C#N)C#N)c3cccs3)cc2)c2ccc(OCCCNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C43H39N3O4S/c1-43(2,3)50-42(47)46-25-9-26-49-37-23-19-34(20-24-37)41(33-17-21-36(48-4)22-18-33)40(30-10-6-5-7-11-30)32-15-13-31(14-16-32)39(35(28-44)29-45)38-12-8-27-51-38/h5-8,10-24,27H,9,25-26H2,1-4H3,(H,46,47)
InChIKeyUCLAISBFRAOLLS-UHFFFAOYSA-N
XLogP9.91
TPSA104.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.87
LogP ≤ 59.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[4-[2-[4-(2,2-dicyano-1-thiophen-2-ylethenyl)phenyl]-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]propyl]carbamate with MolForge

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Related Compounds

2-[[4-[(Z)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]-2-(4-methoxyphenyl)-1-phenylethenyl]phenyl]-thiophen-2-ylmethylidene]propanedinitrile
CID 129233887
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
tert-butyl N-[2-[(4-methoxybenzoyl)amino]ethyl]carbamate
CID 71505026
N-[4-[2-(4-methoxyphenoxy)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 8935656
tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate
CID 23525758
tert-butyl N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]carbamate
CID 58797688
N-[(2S)-1-[2-(4-methoxyphenoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 24504234
tert-butyl N-[3-[5-(4-carbamoylphenoxy)pentoxy]propyl]carbamate
CID 144947801
tert-butyl N-[3-[2-(4-methoxyphenoxy)ethylcarbamoyl]phenyl]carbamate
CID 8935828
tert-butyl N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111006689
tert-butyl N-[2-(4-methoxyanilino)ethyl]carbamate
CID 112689424
tert-butyl N-[2-[4-[(Z)-1-(4-phenylmethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenoxy]ethyl]carbamate
CID 145199731

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[2-[4-(2,2-dicyano-1-thiophen-2-ylethenyl)phenyl]-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[2-[4-(2,2-dicyano-1-thiophen-2-ylethenyl)phenyl]-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]propyl]carbamate (CID 123297940) is tert-butyl N-[3-[4-[2-[4-(2,2-dicyano-1-thiophen-2-ylethenyl)phenyl]-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[2-[4-(2,2-dicyano-1-thiophen-2-ylethenyl)phenyl]-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[2-[4-(2,2-dicyano-1-thiophen-2-ylethenyl)phenyl]-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]propyl]carbamate is COc1ccc(C(=C(c2ccccc2)c2ccc(C(=C(C#N)C#N)c3cccs3)cc2)c2ccc(OCCCNC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl N-[3-[4-[2-[4-(2,2-dicyano-1-thiophen-2-ylethenyl)phenyl]-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]propyl]carbamate?
The InChIKey is UCLAISBFRAOLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39N3O4S/c1-43(2,3)50-42(47)46-25-9-26-49-37-23-19-34(20-24-37)41(33-17-21-36(48-4)22-18-33)40(30-10-6-5-7-11-30)32-15-13-31(14-16-32)39(35(28-44)29-45)38-12-8-27-51-38/h5-8,10-24,27H,9,25-26H2,1-4H3,(H,46,47).
What are the key properties of tert-butyl N-[3-[4-[2-[4-(2,2-dicyano-1-thiophen-2-ylethenyl)phenyl]-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]propyl]carbamate?
tert-butyl N-[3-[4-[2-[4-(2,2-dicyano-1-thiophen-2-ylethenyl)phenyl]-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]propyl]carbamate has a molecular weight of 693.87 g/mol, XLogP of 9.91, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[2-[4-(2,2-dicyano-1-thiophen-2-ylethenyl)phenyl]-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]propyl]carbamate is sourced from PubChem (CID 123297940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).