benzyl 4-[[2-(ethylamino)acetyl]-[(2E,4E)-2,5,6-trimethylnona-2,4-dienyl]amino]-2-phenylmethoxybenzoate;2,3,4,5,6-pentafluorobenzenethiol

C43H47F5N2O4S — CID 142404569

IUPACbenzyl 4-[[2-(ethylamino)acetyl]-[(2E,4E)-2,5,6-trimethylnona-2,4-dienyl]amino]-2-phenylmethoxybenzoate;2,3,4,5,6-pentafluorobenzenethiol
SMILESCCCC(C)/C(C)=C/C=C(\C)CN(C(=O)CNCC)c1ccc(C(=O)OCc2ccccc2)c(OCc2ccccc2)c1.Fc1c(F)c(F)c(S)c(F)c1F
InChIInChI=1S/C37H46N2O4.C6HF5S/c1-6-14-29(4)30(5)20-19-28(3)25-39(36(40)24-38-7-2)33-21-22-34(37(41)43-27-32-17-12-9-13-18-32)35(23-33)42-26-31-15-10-8-11-16-31;7-1-2(8)4(10)6(12)5(11)3(1)9/h8-13,15-23,29,38H,6-7,14,24-27H2,1-5H3;12H/b28-19+,30-20+;
InChIKeyUFQYMMRUJFLNLM-WXDSLRBFSA-N
MW782.92 g/mol
LogP10.56
Rot. Bonds16

About benzyl 4-[[2-(ethylamino)acetyl]-[(2E,4E)-2,5,6-trimethylnona-2,4-dienyl]amino]-2-phenylmethoxybenzoate;2,3,4,5,6-pentafluorobenzenethiol

benzyl 4-[[2-(ethylamino)acetyl]-[(2E,4E)-2,5,6-trimethylnona-2,4-dienyl]amino]-2-phenylmethoxybenzoate;2,3,4,5,6-pentafluorobenzenethiol (PubChem CID 142404569) has the molecular formula C43H47F5N2O4S and a molecular weight of 782.92 g/mol. Its IUPAC name is benzyl 4-[[2-(ethylamino)acetyl]-[(2E,4E)-2,5,6-trimethylnona-2,4-dienyl]amino]-2-phenylmethoxybenzoate;2,3,4,5,6-pentafluorobenzenethiol.

Molecular Properties

Compound Namebenzyl 4-[[2-(ethylamino)acetyl]-[(2E,4E)-2,5,6-trimethylnona-2,4-dienyl]amino]-2-phenylmethoxybenzoate;2,3,4,5,6-pentafluorobenzenethiol
PubChem CID142404569
Molecular FormulaC43H47F5N2O4S
Molecular Weight782.92 g/mol
Exact Mass782.32
IUPAC Namebenzyl 4-[[2-(ethylamino)acetyl]-[(2E,4E)-2,5,6-trimethylnona-2,4-dienyl]amino]-2-phenylmethoxybenzoate;2,3,4,5,6-pentafluorobenzenethiol
SMILESCCCC(C)/C(C)=C/C=C(\C)CN(C(=O)CNCC)c1ccc(C(=O)OCc2ccccc2)c(OCc2ccccc2)c1.Fc1c(F)c(F)c(S)c(F)c1F
InChIInChI=1S/C37H46N2O4.C6HF5S/c1-6-14-29(4)30(5)20-19-28(3)25-39(36(40)24-38-7-2)33-21-22-34(37(41)43-27-32-17-12-9-13-18-32)35(23-33)42-26-31-15-10-8-11-16-31;7-1-2(8)4(10)6(12)5(11)3(1)9/h8-13,15-23,29,38H,6-7,14,24-27H2,1-5H3;12H/b28-19+,30-20+;
InChIKeyUFQYMMRUJFLNLM-WXDSLRBFSA-N
XLogP10.56
TPSA67.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.92
LogP ≤ 510.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 126744074
benzyl 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-phenylmethoxybenzoate
CID 139539445
benzyl 4-[[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoate
CID 126744089
benzyl 4-[(4-tert-butylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfinylamino]acetyl]amino]-2-phenylmethoxybenzoate
CID 141470589
benzyl 4-[[2-[(4-chlorophenyl)methylamino]acetyl]-[(4-methylphenyl)methyl]amino]benzoate;2,3,4,5,6-pentafluorobenzenethiol;dihydrate
CID 158884071
butyl 4-[benzyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate
CID 118554196
benzyl 4-chloro-2-phenylmethoxybenzoate
CID 66989997
[4-[(3-phenylmethoxy-4-phenylmethoxycarbonyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]phenyl]boronic acid
CID 142404737
benzyl 2-ethoxy-4-iodobenzoate
CID 154376302
benzyl 4-[furan-2-ylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoate
CID 126744080
benzyl 4-[(1-methylimidazol-2-yl)methylamino]-2-phenylmethoxybenzoate
CID 129012744
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[2-(ethylamino)acetyl]-[(2E,4E)-2,5,6-trimethylnona-2,4-dienyl]amino]-2-phenylmethoxybenzoate;2,3,4,5,6-pentafluorobenzenethiol?
The IUPAC name of benzyl 4-[[2-(ethylamino)acetyl]-[(2E,4E)-2,5,6-trimethylnona-2,4-dienyl]amino]-2-phenylmethoxybenzoate;2,3,4,5,6-pentafluorobenzenethiol (CID 142404569) is benzyl 4-[[2-(ethylamino)acetyl]-[(2E,4E)-2,5,6-trimethylnona-2,4-dienyl]amino]-2-phenylmethoxybenzoate;2,3,4,5,6-pentafluorobenzenethiol.
What is the SMILES notation for benzyl 4-[[2-(ethylamino)acetyl]-[(2E,4E)-2,5,6-trimethylnona-2,4-dienyl]amino]-2-phenylmethoxybenzoate;2,3,4,5,6-pentafluorobenzenethiol?
The canonical SMILES for benzyl 4-[[2-(ethylamino)acetyl]-[(2E,4E)-2,5,6-trimethylnona-2,4-dienyl]amino]-2-phenylmethoxybenzoate;2,3,4,5,6-pentafluorobenzenethiol is CCCC(C)/C(C)=C/C=C(\C)CN(C(=O)CNCC)c1ccc(C(=O)OCc2ccccc2)c(OCc2ccccc2)c1.Fc1c(F)c(F)c(S)c(F)c1F.
What is the InChIKey of benzyl 4-[[2-(ethylamino)acetyl]-[(2E,4E)-2,5,6-trimethylnona-2,4-dienyl]amino]-2-phenylmethoxybenzoate;2,3,4,5,6-pentafluorobenzenethiol?
The InChIKey is UFQYMMRUJFLNLM-WXDSLRBFSA-N. The full InChI is InChI=1S/C37H46N2O4.C6HF5S/c1-6-14-29(4)30(5)20-19-28(3)25-39(36(40)24-38-7-2)33-21-22-34(37(41)43-27-32-17-12-9-13-18-32)35(23-33)42-26-31-15-10-8-11-16-31;7-1-2(8)4(10)6(12)5(11)3(1)9/h8-13,15-23,29,38H,6-7,14,24-27H2,1-5H3;12H/b28-19+,30-20+;.
What are the key properties of benzyl 4-[[2-(ethylamino)acetyl]-[(2E,4E)-2,5,6-trimethylnona-2,4-dienyl]amino]-2-phenylmethoxybenzoate;2,3,4,5,6-pentafluorobenzenethiol?
benzyl 4-[[2-(ethylamino)acetyl]-[(2E,4E)-2,5,6-trimethylnona-2,4-dienyl]amino]-2-phenylmethoxybenzoate;2,3,4,5,6-pentafluorobenzenethiol has a molecular weight of 782.92 g/mol, XLogP of 10.56, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[2-(ethylamino)acetyl]-[(2E,4E)-2,5,6-trimethylnona-2,4-dienyl]amino]-2-phenylmethoxybenzoate;2,3,4,5,6-pentafluorobenzenethiol is sourced from PubChem (CID 142404569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).