(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

C38H46ClFO3 — CID 171789114

IUPAC(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
SMILESC/C=C(/C)C(=C(C)C)c1c(Cl)ccc(/C(CCCOc2cccc3cc(F)ccc23)=C(\CC)C(=O)COC(C)(C)C)c1C
InChIInChI=1S/C38H46ClFO3/c1-10-25(5)36(24(3)4)37-26(6)30(19-20-33(37)39)32(29(11-2)34(41)23-43-38(7,8)9)15-13-21-42-35-16-12-14-27-22-28(40)17-18-31(27)35/h10,12,14,16-20,22H,11,13,15,21,23H2,1-9H3/b25-10-,32-29+
InChIKeyWBGPVMJPJRRHDN-ALSSATDWSA-N
MW605.23 g/mol
LogP11.11
Rot. Bonds12

About (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

(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 (PubChem CID 171789114) has the molecular formula C38H46ClFO3 and a molecular weight of 605.23 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171789114
Molecular FormulaC38H46ClFO3
Molecular Weight605.23 g/mol
Exact Mass604.31
IUPAC Name(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
SMILESC/C=C(/C)C(=C(C)C)c1c(Cl)ccc(/C(CCCOc2cccc3cc(F)ccc23)=C(\CC)C(=O)COC(C)(C)C)c1C
InChIInChI=1S/C38H46ClFO3/c1-10-25(5)36(24(3)4)37-26(6)30(19-20-33(37)39)32(29(11-2)34(41)23-43-38(7,8)9)15-13-21-42-35-16-12-14-27-22-28(40)17-18-31(27)35/h10,12,14,16-20,22H,11,13,15,21,23H2,1-9H3/b25-10-,32-29+
InChIKeyWBGPVMJPJRRHDN-ALSSATDWSA-N
XLogP11.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.23
LogP ≤ 511.11
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1,3-Bis[(4-chloronaphthalen-1-yl)oxy]propan-2-one
CID 12430744
1-(4-Chlorophenyl)-2-naphthalen-1-yloxyethanone
CID 896418
1-[3-Chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]butan-2-one
CID 157333285
1-[4-Chloro-3-[2-(5-ethoxynaphthalen-1-yl)acetyl]-2-fluorophenyl]-4,4-dimethylpentan-3-one
CID 157945816
1-[3-Chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one
CID 160945353
1-[(E)-4-[4-chloro-2-methyl-3-[(3Z,5E)-4,6,7-trimethylnona-3,5-dien-5-yl]phenyl]-5-[cyclobutylidene(propoxy)methyl]oct-4-enoxy]-6-fluoronaphthalene
CID 171788897
1-Chloro-5-fluoro-4-(8-methoxynaphthalen-1-yl)naphthalene
CID 172397905
2-Chloro-8-fluoro-1-(8-methoxynaphthalen-1-yl)naphthalene
CID 172397907
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
[(E)-6-propoxyhex-3-enyl] (E)-3-[4-chloro-2-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate
CID 174289865
1-[(Z)-4-[4-chloro-2-methyl-3-[(2Z,4E)-3,5,6-trimethylhepta-2,4-dien-4-yl]phenyl]-5-methylhept-4-enoxy]-6-fluoronaphthalene
CID 174332767
6-Chloro-1-(6-chloro-1-phenylnaphthalen-2-yl)oxy-1-phenylnaphthalen-2-one
CID 138968571

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C(/C)C(=C(C)C)c1c(Cl)ccc(/C(CCCOc2cccc3cc(F)ccc23)=C(\CC)C(=O)COC(C)(C)C)c1C.
What is the InChIKey of (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?
The InChIKey is WBGPVMJPJRRHDN-ALSSATDWSA-N. The full InChI is InChI=1S/C38H46ClFO3/c1-10-25(5)36(24(3)4)37-26(6)30(19-20-33(37)39)32(29(11-2)34(41)23-43-38(7,8)9)15-13-21-42-35-16-12-14-27-22-28(40)17-18-31(27)35/h10,12,14,16-20,22H,11,13,15,21,23H2,1-9H3/b25-10-,32-29+.
What are the key properties of (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?
(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 has a molecular weight of 605.23 g/mol, XLogP of 11.11, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171789114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).