tert-butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate

C37H44ClFNO3+ — CID 171788576

IUPACtert-butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate
SMILESCC/C(C(=O)OC(C)(C)C)=C(/CCCOc1cccc2cc(F)ccc12)c1ccc(Cl)c(C2=C(C)CC[N+](C)=C2C)c1C
InChIInChI=1S/C37H44ClFNO3/c1-9-28(36(41)43-37(5,6)7)31(13-11-21-42-33-14-10-12-26-22-27(39)15-16-30(26)33)29-17-18-32(38)35(24(29)3)34-23(2)19-20-40(8)25(34)4/h10,12,14-18,22H,9,11,13,19-21H2,1-8H3/q+1/b31-28+
InChIKeyOVMFLOVURRAVFB-CCFHIKDMSA-N
MW605.21 g/mol
LogP9.59
Rot. Bonds9

About tert-butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate

tert-butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate (PubChem CID 171788576) has the molecular formula C37H44ClFNO3+ and a molecular weight of 605.21 g/mol. Its IUPAC name is tert-butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate
PubChem CID171788576
Molecular FormulaC37H44ClFNO3+
Molecular Weight605.21 g/mol
Exact Mass604.30
IUPAC Nametert-butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate
SMILESCC/C(C(=O)OC(C)(C)C)=C(/CCCOc1cccc2cc(F)ccc12)c1ccc(Cl)c(C2=C(C)CC[N+](C)=C2C)c1C
InChIInChI=1S/C37H44ClFNO3/c1-9-28(36(41)43-37(5,6)7)31(13-11-21-42-33-14-10-12-26-22-27(39)15-16-30(26)33)29-17-18-32(38)35(24(29)3)34-23(2)19-20-40(8)25(34)4/h10,12,14-18,22H,9,11,13,19-21H2,1-8H3/q+1/b31-28+
InChIKeyOVMFLOVURRAVFB-CCFHIKDMSA-N
XLogP9.59
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.21
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[4-chloro-3-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]-2-methylphenyl]-3-ethyl-7-(6-fluoronaphthalen-1-yl)oxy-1-[(2-methylpropan-2-yl)oxy]hept-3-en-2-one
CID 171789114
(E)-3-[4-chloro-3-(2-ethyl-6,7,8,9-tetrahydro-4H-quinolizin-1-yl)-2-methylphenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoic acid;2-methylpentane;N-propylpropan-1-amine
CID 171788705
butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2H-pyridin-5-yl)phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate
CID 174289789
tert-butyl (E)-3-[4-chloro-2-methyl-3-[(3Z,5E)-4,6,7-trimethylnona-3,5-dien-5-yl]phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate;ethane;1-methoxypropane;3-methylhexane;propylcyclopropane;N-propylpropan-1-amine
CID 171788580
CID 171788635
CID 171788635
tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate
CID 166152066
tert-butyl 6-chloro-7-ethyl-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate
CID 167232656
tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 166152316
6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-methyl-7-[(E)-4-methylhex-3-en-3-yl]indole-2-carboxylic acid
CID 171788604
6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
CID 175590107
tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 171108091
tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;ethane
CID 166152225

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate?
The IUPAC name of tert-butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate (CID 171788576) is tert-butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate is CC/C(C(=O)OC(C)(C)C)=C(/CCCOc1cccc2cc(F)ccc12)c1ccc(Cl)c(C2=C(C)CC[N+](C)=C2C)c1C.
What is the InChIKey of tert-butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate?
The InChIKey is OVMFLOVURRAVFB-CCFHIKDMSA-N. The full InChI is InChI=1S/C37H44ClFNO3/c1-9-28(36(41)43-37(5,6)7)31(13-11-21-42-33-14-10-12-26-22-27(39)15-16-30(26)33)29-17-18-32(38)35(24(29)3)34-23(2)19-20-40(8)25(34)4/h10,12,14-18,22H,9,11,13,19-21H2,1-8H3/q+1/b31-28+.
What are the key properties of tert-butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate?
tert-butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate has a molecular weight of 605.21 g/mol, XLogP of 9.59, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate is sourced from PubChem (CID 171788576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).