ethyl (2E,4E,6E)-7-(8-chloro-7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate

C27H34ClFO4 — CID 87973012

IUPACethyl (2E,4E,6E)-7-(8-chloro-7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate
SMILESCCOC(=O)/C=C(C)/C=C/C(F)=C(/C)c1cc2c(c(Cl)c1OCC)OC(C)(C)C=C2C(C)C
InChIInChI=1S/C27H34ClFO4/c1-9-31-23(30)13-17(5)11-12-22(29)18(6)19-14-20-21(16(3)4)15-27(7,8)33-26(20)24(28)25(19)32-10-2/h11-16H,9-10H2,1-8H3/b12-11+,17-13+,22-18+
InChIKeyDMCRAUKASCMMBD-OCNXMBTNSA-N
MW477.02 g/mol
LogP7.72
Rot. Bonds8

About ethyl (2E,4E,6E)-7-(8-chloro-7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate

ethyl (2E,4E,6E)-7-(8-chloro-7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate (PubChem CID 87973012) has the molecular formula C27H34ClFO4 and a molecular weight of 477.02 g/mol. Its IUPAC name is ethyl (2E,4E,6E)-7-(8-chloro-7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E)-7-(8-chloro-7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate
PubChem CID87973012
Molecular FormulaC27H34ClFO4
Molecular Weight477.02 g/mol
Exact Mass476.21
IUPAC Nameethyl (2E,4E,6E)-7-(8-chloro-7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate
SMILESCCOC(=O)/C=C(C)/C=C/C(F)=C(/C)c1cc2c(c(Cl)c1OCC)OC(C)(C)C=C2C(C)C
InChIInChI=1S/C27H34ClFO4/c1-9-31-23(30)13-17(5)11-12-22(29)18(6)19-14-20-21(16(3)4)15-27(7,8)33-26(20)24(28)25(19)32-10-2/h11-16H,9-10H2,1-8H3/b12-11+,17-13+,22-18+
InChIKeyDMCRAUKASCMMBD-OCNXMBTNSA-N
XLogP7.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.02
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2E,4E,6E)-7-(8-chloro-7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanoate
CID 3121212
6-chloro-4-methyl-2-oxo-2H-chromen-7-yl acetate
CID 772978
methyl 2-[(6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetate
CID 797462
7-[(3-chlorobenzyl)oxy]-4-methyl-2H-chromen-2-one
CID 886510
6-chloro-7-[(3-methoxybenzyl)oxy]-4-propyl-2H-chromen-2-one
CID 1330216
6-chloro-4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl cyclohexanecarboxylate
CID 2911620
7-[(3-Chlorophenyl)methoxy]-4-ethylchromen-2-one
CID 23878386
(S)-2-((4-(3-(8-chloro-2-oxo-4-(trifluoromethyl)-2H-chromen-7-yloxy)propoxy)phenyl)methyl)-2-methylbutanoic acid
CID 44409063
7-[(3-Chlorophenyl)methoxy]-4-ethoxychromen-2-one
CID 76320917
7-[(3-Chlorophenyl)methoxy]-4-methoxychromen-2-one
CID 76324581
7-[(3-Chlorophenyl)methoxy]-4-propoxychromen-2-one
CID 76335402
(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 155552462

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E)-7-(8-chloro-7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate?
The IUPAC name of ethyl (2E,4E,6E)-7-(8-chloro-7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate (CID 87973012) is ethyl (2E,4E,6E)-7-(8-chloro-7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4E,6E)-7-(8-chloro-7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4E,6E)-7-(8-chloro-7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate is CCOC(=O)/C=C(C)/C=C/C(F)=C(/C)c1cc2c(c(Cl)c1OCC)OC(C)(C)C=C2C(C)C.
What is the InChIKey of ethyl (2E,4E,6E)-7-(8-chloro-7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate?
The InChIKey is DMCRAUKASCMMBD-OCNXMBTNSA-N. The full InChI is InChI=1S/C27H34ClFO4/c1-9-31-23(30)13-17(5)11-12-22(29)18(6)19-14-20-21(16(3)4)15-27(7,8)33-26(20)24(28)25(19)32-10-2/h11-16H,9-10H2,1-8H3/b12-11+,17-13+,22-18+.
What are the key properties of ethyl (2E,4E,6E)-7-(8-chloro-7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate?
ethyl (2E,4E,6E)-7-(8-chloro-7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate has a molecular weight of 477.02 g/mol, XLogP of 7.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E)-7-(8-chloro-7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate is sourced from PubChem (CID 87973012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).