5-[(E)-2-(4-isocyanatophenyl)ethenyl]-1,2,3-tripropoxybenzene

C24H29NO4 — CID 102253109

IUPAC5-[(E)-2-(4-isocyanatophenyl)ethenyl]-1,2,3-tripropoxybenzene
SMILESCCCOc1cc(/C=C/c2ccc(N=C=O)cc2)cc(OCCC)c1OCCC
InChIInChI=1S/C24H29NO4/c1-4-13-27-22-16-20(8-7-19-9-11-21(12-10-19)25-18-26)17-23(28-14-5-2)24(22)29-15-6-3/h7-12,16-17H,4-6,13-15H2,1-3H3/b8-7+
InChIKeyXOVZMTRHTQKRSZ-BQYQJAHWSA-N
MW395.50 g/mol
LogP6.19
Rot. Bonds12

About 5-[(E)-2-(4-isocyanatophenyl)ethenyl]-1,2,3-tripropoxybenzene

5-[(E)-2-(4-isocyanatophenyl)ethenyl]-1,2,3-tripropoxybenzene (PubChem CID 102253109) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is 5-[(E)-2-(4-isocyanatophenyl)ethenyl]-1,2,3-tripropoxybenzene.

Molecular Properties

Compound Name5-[(E)-2-(4-isocyanatophenyl)ethenyl]-1,2,3-tripropoxybenzene
PubChem CID102253109
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name5-[(E)-2-(4-isocyanatophenyl)ethenyl]-1,2,3-tripropoxybenzene
SMILESCCCOc1cc(/C=C/c2ccc(N=C=O)cc2)cc(OCCC)c1OCCC
InChIInChI=1S/C24H29NO4/c1-4-13-27-22-16-20(8-7-19-9-11-21(12-10-19)25-18-26)17-23(28-14-5-2)24(22)29-15-6-3/h7-12,16-17H,4-6,13-15H2,1-3H3/b8-7+
InChIKeyXOVZMTRHTQKRSZ-BQYQJAHWSA-N
XLogP6.19
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-2-(4-bromophenyl)ethenyl]-1,2,3-tripropoxybenzene
CID 640261
N,N,N',N'-tetrakis[3-[[4-[(E)-2-(3,4,5-tripropoxyphenyl)ethenyl]phenyl]methylamino]propyl]butane-1,4-diamine
CID 101442431
5-ethenyl-1,2,3-tripropoxybenzene
CID 102253106
2-butoxy-1,4-diisocyanatobenzene
CID 139627431
(1E,6E)-1,7-bis[3,4-bis(2-aminoethoxy)-5-propoxyphenyl]hepta-1,6-diene-3,5-dione
CID 160746147
3,4,5-trihexoxybenzaldehyde
CID 15316903
5-[2-[4-[2-(3,5-dimethoxy-6-methyl-4-propoxycyclohexa-2,4-dien-1-yl)ethenyl]phenyl]ethenyl]-1,3-dimethoxy-2-propoxybenzene
CID 123581527
5-[(E)-2-(3,4,5-trihexoxyphenyl)ethenyl]benzene-1,3-diol
CID 10815635
(E)-1-(4-propylsulfanylphenyl)-3-(3,4,5-tripropoxyphenyl)prop-2-en-1-one
CID 19824741
1,2,3,4,5-pentapropoxybenzene
CID 91365553
3,5-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]benzoic acid
CID 132542510
3-(3-methoxy-4-propoxyphenyl)prop-2-enal
CID 79331084

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-isocyanatophenyl)ethenyl]-1,2,3-tripropoxybenzene?
The IUPAC name of 5-[(E)-2-(4-isocyanatophenyl)ethenyl]-1,2,3-tripropoxybenzene (CID 102253109) is 5-[(E)-2-(4-isocyanatophenyl)ethenyl]-1,2,3-tripropoxybenzene.
What is the SMILES notation for 5-[(E)-2-(4-isocyanatophenyl)ethenyl]-1,2,3-tripropoxybenzene?
The canonical SMILES for 5-[(E)-2-(4-isocyanatophenyl)ethenyl]-1,2,3-tripropoxybenzene is CCCOc1cc(/C=C/c2ccc(N=C=O)cc2)cc(OCCC)c1OCCC.
What is the InChIKey of 5-[(E)-2-(4-isocyanatophenyl)ethenyl]-1,2,3-tripropoxybenzene?
The InChIKey is XOVZMTRHTQKRSZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H29NO4/c1-4-13-27-22-16-20(8-7-19-9-11-21(12-10-19)25-18-26)17-23(28-14-5-2)24(22)29-15-6-3/h7-12,16-17H,4-6,13-15H2,1-3H3/b8-7+.
What are the key properties of 5-[(E)-2-(4-isocyanatophenyl)ethenyl]-1,2,3-tripropoxybenzene?
5-[(E)-2-(4-isocyanatophenyl)ethenyl]-1,2,3-tripropoxybenzene has a molecular weight of 395.50 g/mol, XLogP of 6.19, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-isocyanatophenyl)ethenyl]-1,2,3-tripropoxybenzene is sourced from PubChem (CID 102253109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).