[5-[[(Z)-2-amino-3-[N-amino-4-(trifluoromethoxy)anilino]prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene

C32H35F3N4O9 — CID 145365682

IUPAC[5-[[(Z)-2-amino-3-[N-amino-4-(trifluoromethoxy)anilino]prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene
SMILESCOc1cccc(OC)c1OC.N/C(=C\N(N)c1ccc(OC(F)(F)F)cc1)C(=O)NC1c2cc3c(cc2CCC1COC=O)OCO3
InChIInChI=1S/C23H23F3N4O6.C9H12O3/c24-23(25,26)36-16-5-3-15(4-6-16)30(28)9-18(27)22(32)29-21-14(10-33-11-31)2-1-13-7-19-20(8-17(13)21)35-12-34-19;1-10-7-5-4-6-8(11-2)9(7)12-3/h3-9,11,14,21H,1-2,10,12,27-28H2,(H,29,32);4-6H,1-3H3/b18-9-;
InChIKeyHUYCEZLPEFGMCK-NAIZSXBXSA-N
MW676.65 g/mol
LogP4.10
Rot. Bonds11

About [5-[[(Z)-2-amino-3-[N-amino-4-(trifluoromethoxy)anilino]prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene

[5-[[(Z)-2-amino-3-[N-amino-4-(trifluoromethoxy)anilino]prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene (PubChem CID 145365682) has the molecular formula C32H35F3N4O9 and a molecular weight of 676.65 g/mol. Its IUPAC name is [5-[[(Z)-2-amino-3-[N-amino-4-(trifluoromethoxy)anilino]prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene.

Molecular Properties

Compound Name[5-[[(Z)-2-amino-3-[N-amino-4-(trifluoromethoxy)anilino]prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene
PubChem CID145365682
Molecular FormulaC32H35F3N4O9
Molecular Weight676.65 g/mol
Exact Mass676.24
IUPAC Name[5-[[(Z)-2-amino-3-[N-amino-4-(trifluoromethoxy)anilino]prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene
SMILESCOc1cccc(OC)c1OC.N/C(=C\N(N)c1ccc(OC(F)(F)F)cc1)C(=O)NC1c2cc3c(cc2CCC1COC=O)OCO3
InChIInChI=1S/C23H23F3N4O6.C9H12O3/c24-23(25,26)36-16-5-3-15(4-6-16)30(28)9-18(27)22(32)29-21-14(10-33-11-31)2-1-13-7-19-20(8-17(13)21)35-12-34-19;1-10-7-5-4-6-8(11-2)9(7)12-3/h3-9,11,14,21H,1-2,10,12,27-28H2,(H,29,32);4-6H,1-3H3/b18-9-;
InChIKeyHUYCEZLPEFGMCK-NAIZSXBXSA-N
XLogP4.10
TPSA166.06 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.65
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-[[(Z)-2-amino-3-(N-amino-3,4,5-trimethoxyanilino)prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene
CID 145365657
[5-[[(Z)-2-amino-3-[amino-[(3-methylphenyl)methyl]amino]prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene
CID 145365644
(Z)-2-amino-3-(N-amino-4-methoxyanilino)-N-[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]prop-2-enamide
CID 145365669
(Z)-2-amino-3-(N-amino-3-hydroxy-4-methoxyanilino)-N-[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]prop-2-enamide
CID 145365692
[5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;2,3-dihydroxypropoxy-(2,6-dimethoxyphenoxy)methanethione
CID 142248962
2,3-dimethoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 24641310
1-[(2,3-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 55816924
5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-ylmethyl formate
CID 142141201
[(6S)-5-[[1-[(3,4-difluorophenyl)methyl]triazole-4-carbonyl]-methylamino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate
CID 163439289
2,3-dimethoxy-N-methyl-N-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]benzamide
CID 9220589
methyl 2,3-dimethoxy-6-[(2S,3S)-3-[6-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate
CID 155681626
2,3,4-trimethoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 7768109

Frequently Asked Questions

What is the IUPAC name of [5-[[(Z)-2-amino-3-[N-amino-4-(trifluoromethoxy)anilino]prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene?
The IUPAC name of [5-[[(Z)-2-amino-3-[N-amino-4-(trifluoromethoxy)anilino]prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene (CID 145365682) is [5-[[(Z)-2-amino-3-[N-amino-4-(trifluoromethoxy)anilino]prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene.
What is the SMILES notation for [5-[[(Z)-2-amino-3-[N-amino-4-(trifluoromethoxy)anilino]prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene?
The canonical SMILES for [5-[[(Z)-2-amino-3-[N-amino-4-(trifluoromethoxy)anilino]prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene is COc1cccc(OC)c1OC.N/C(=C\N(N)c1ccc(OC(F)(F)F)cc1)C(=O)NC1c2cc3c(cc2CCC1COC=O)OCO3.
What is the InChIKey of [5-[[(Z)-2-amino-3-[N-amino-4-(trifluoromethoxy)anilino]prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene?
The InChIKey is HUYCEZLPEFGMCK-NAIZSXBXSA-N. The full InChI is InChI=1S/C23H23F3N4O6.C9H12O3/c24-23(25,26)36-16-5-3-15(4-6-16)30(28)9-18(27)22(32)29-21-14(10-33-11-31)2-1-13-7-19-20(8-17(13)21)35-12-34-19;1-10-7-5-4-6-8(11-2)9(7)12-3/h3-9,11,14,21H,1-2,10,12,27-28H2,(H,29,32);4-6H,1-3H3/b18-9-;.
What are the key properties of [5-[[(Z)-2-amino-3-[N-amino-4-(trifluoromethoxy)anilino]prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene?
[5-[[(Z)-2-amino-3-[N-amino-4-(trifluoromethoxy)anilino]prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene has a molecular weight of 676.65 g/mol, XLogP of 4.10, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(Z)-2-amino-3-[N-amino-4-(trifluoromethoxy)anilino]prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene is sourced from PubChem (CID 145365682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).