ethyl (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate

C23H30ClFO3 — CID 86597858

IUPACethyl (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate
SMILESCCOC(=O)/C(F)=C(/C)c1cc2c(c(Cl)c1OCC)C(C)(C)CC=C2C(C)C
InChIInChI=1S/C23H30ClFO3/c1-8-27-21-16(14(5)20(25)22(26)28-9-2)12-17-15(13(3)4)10-11-23(6,7)18(17)19(21)24/h10,12-13H,8-9,11H2,1-7H3/b20-14+
InChIKeyCGDKSYKOJCJYCF-XSFVSMFZSA-N
MW408.94 g/mol
LogP6.72
Rot. Bonds6

About ethyl (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate

ethyl (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate (PubChem CID 86597858) has the molecular formula C23H30ClFO3 and a molecular weight of 408.94 g/mol. Its IUPAC name is ethyl (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate
PubChem CID86597858
Molecular FormulaC23H30ClFO3
Molecular Weight408.94 g/mol
Exact Mass408.19
IUPAC Nameethyl (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate
SMILESCCOC(=O)/C(F)=C(/C)c1cc2c(c(Cl)c1OCC)C(C)(C)CC=C2C(C)C
InChIInChI=1S/C23H30ClFO3/c1-8-27-21-16(14(5)20(25)22(26)28-9-2)12-17-15(13(3)4)10-11-23(6,7)18(17)19(21)24/h10,12-13H,8-9,11H2,1-7H3/b20-14+
InChIKeyCGDKSYKOJCJYCF-XSFVSMFZSA-N
XLogP6.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.94
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,Z,E,E)-9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-4-fluoro-3,7-dimethyl-2,4,6,8-nonatetraenoate
CID 12651443
ethyl (2E,4Z,6E,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 12651444
methyl (2E,4E,6E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,4,6-trienoate
CID 88790543
methyl (2E,4E,6Z,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 12960817
methyl (2E,6E,8E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoate
CID 90671877
(2E,4Z,6E,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 20494874
(2E,4E,6E)-7-(4-Chloro-3-ethoxy-8-isopropyl-5,5-dimethyl-5,6-dihydronaphthalen-2-yl)-6-fluoro-3-methyl-octa-2,4,6-trienoic acid
CID 22490846
(E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoic acid
CID 22490892
(2E)-3-(4-chloro-3-ethoxy-8-isopropyl-5,5-dimethyl-5,6-dihydronaphthalen-2-yl)-2-fluoro-but-2-en-1-ol
CID 22490906
(2E)-3-(4-Chloro-3-ethoxy-8-isopropyl-5,5-dimethyl-5,6-dihydronaphthalen-2-yl)-2-fluoro-but-2-enal
CID 22491057
Ethyl 9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 53743435
Methyl 9-(5-chloro-4-methoxy-2,3-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 53977071

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate?
The IUPAC name of ethyl (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate (CID 86597858) is ethyl (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate is CCOC(=O)/C(F)=C(/C)c1cc2c(c(Cl)c1OCC)C(C)(C)CC=C2C(C)C.
What is the InChIKey of ethyl (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate?
The InChIKey is CGDKSYKOJCJYCF-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H30ClFO3/c1-8-27-21-16(14(5)20(25)22(26)28-9-2)12-17-15(13(3)4)10-11-23(6,7)18(17)19(21)24/h10,12-13H,8-9,11H2,1-7H3/b20-14+.
What are the key properties of ethyl (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate?
ethyl (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate has a molecular weight of 408.94 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate is sourced from PubChem (CID 86597858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).