ethyl (2E,4Z,6E,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate

C22H26ClFO3 — CID 12651444

IUPACethyl (2E,4Z,6E,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C(C)/C(F)=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1Cl
InChIInChI=1S/C22H26ClFO3/c1-7-27-21(25)13-16(4)19(24)11-9-14(2)8-10-18-15(3)12-20(26-6)17(5)22(18)23/h8-13H,7H2,1-6H3/b10-8+,14-9+,16-13+,19-11-
InChIKeyNHQGUAYBTDUAKN-JSMNBLIHSA-N
MW392.90 g/mol
LogP6.29
Rot. Bonds7

About ethyl (2E,4Z,6E,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate

ethyl (2E,4Z,6E,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate (PubChem CID 12651444) has the molecular formula C22H26ClFO3 and a molecular weight of 392.90 g/mol. Its IUPAC name is ethyl (2E,4Z,6E,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nameethyl (2E,4Z,6E,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
PubChem CID12651444
Molecular FormulaC22H26ClFO3
Molecular Weight392.90 g/mol
Exact Mass392.16
IUPAC Nameethyl (2E,4Z,6E,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C(C)/C(F)=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1Cl
InChIInChI=1S/C22H26ClFO3/c1-7-27-21(25)13-16(4)19(24)11-9-14(2)8-10-18-15(3)12-20(26-6)17(5)22(18)23/h8-13H,7H2,1-6H3/b10-8+,14-9+,16-13+,19-11-
InChIKeyNHQGUAYBTDUAKN-JSMNBLIHSA-N
XLogP6.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.90
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2E,4Z,6E,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate with MolForge

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Launch Full Analysis

Related Compounds

Etretinate
CID 5282375
9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid ethyl ester
CID 3312
13-cis-Etretinate
CID 6439657
6-(3-Chloro-4-fluorophenyl)-5,7-dimethyl-4-phenylchromen-2-one
CID 6540215
Ro 12-7554
CID 6438874
ethyl (E,Z,E,E)-9-(4-methoxy-2,3,6-trimethylphenyl)-4-fluoro-3,7-dimethyl-2,4,6,8-nonatetraenoate
CID 12651440
ethyl (2E,4Z,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 12651442
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
methyl-(2E,4E,6Z,8E)-3,7-dimethyl-6-fluoro-9-(2,6-dichloro-3-methyl-4-methoxyphenyl)-nonatetraenoate
CID 12788565
methyl (2E,4E,6Z,8E)-6-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 13018660
methyl (2E,4E,6E,8Z)-8-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 13018663
ethyl (2E,4E,6E,8Z)-9-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 13018665

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4Z,6E,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate?
The IUPAC name of 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) is ethyl (2E,4Z,6E,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate.
What is the SMILES notation for ethyl (2E,4Z,6E,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate?
The canonical SMILES for ethyl (2E,4Z,6E,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate is CCOC(=O)/C=C(C)/C(F)=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1Cl.
What is the InChIKey of ethyl (2E,4Z,6E,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate?
The InChIKey is NHQGUAYBTDUAKN-JSMNBLIHSA-N. The full InChI is InChI=1S/C22H26ClFO3/c1-7-27-21(25)13-16(4)19(24)11-9-14(2)8-10-18-15(3)12-20(26-6)17(5)22(18)23/h8-13H,7H2,1-6H3/b10-8+,14-9+,16-13+,19-11-.
What are the key properties of ethyl (2E,4Z,6E,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate?
ethyl (2E,4Z,6E,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate has a molecular weight of 392.90 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4Z,6E,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate is sourced from PubChem (CID 12651444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).