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

C45H58ClFO2 — CID 171788897

IUPAC1-[(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
SMILESCC/C=C(C)\C(=C(\C)C(C)CC)c1c(Cl)ccc(/C(CCCOc2cccc3cc(F)ccc23)=C(\CCC)C(OCCC)=C2CCC2)c1C
InChIInChI=1S/C45H58ClFO2/c1-9-16-31(6)43(32(7)30(5)12-4)44-33(8)37(25-26-41(44)46)39(40(17-10-2)45(49-27-11-3)34-18-13-19-34)21-15-28-48-42-22-14-20-35-29-36(47)23-24-38(35)42/h14,16,20,22-26,29-30H,9-13,15,17-19,21,27-28H2,1-8H3/b31-16-,40-39+,43-32+
InChIKeyYJBPMSPVQKSRLE-SGKWRRSNSA-N
MW685.41 g/mol
LogP14.39
Rot. Bonds17

About 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

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 (PubChem CID 171788897) has the molecular formula C45H58ClFO2 and a molecular weight of 685.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID171788897
Molecular FormulaC45H58ClFO2
Molecular Weight685.41 g/mol
Exact Mass684.41
IUPAC Name1-[(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
SMILESCC/C=C(C)\C(=C(\C)C(C)CC)c1c(Cl)ccc(/C(CCCOc2cccc3cc(F)ccc23)=C(\CCC)C(OCCC)=C2CCC2)c1C
InChIInChI=1S/C45H58ClFO2/c1-9-16-31(6)43(32(7)30(5)12-4)44-33(8)37(25-26-41(44)46)39(40(17-10-2)45(49-27-11-3)34-18-13-19-34)21-15-28-48-42-22-14-20-35-29-36(47)23-24-38(35)42/h14,16,20,22-26,29-30H,9-13,15,17-19,21,27-28H2,1-8H3/b31-16-,40-39+,43-32+
InChIKeyYJBPMSPVQKSRLE-SGKWRRSNSA-N
XLogP14.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.41
LogP ≤ 514.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C=C(C)\C(=C(\C)C(C)CC)c1c(Cl)ccc(/C(CCCOc2cccc3cc(F)ccc23)=C(\CCC)C(OCCC)=C2CCC2)c1C.
What is the InChIKey of 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?
The InChIKey is YJBPMSPVQKSRLE-SGKWRRSNSA-N. The full InChI is InChI=1S/C45H58ClFO2/c1-9-16-31(6)43(32(7)30(5)12-4)44-33(8)37(25-26-41(44)46)39(40(17-10-2)45(49-27-11-3)34-18-13-19-34)21-15-28-48-42-22-14-20-35-29-36(47)23-24-38(35)42/h14,16,20,22-26,29-30H,9-13,15,17-19,21,27-28H2,1-8H3/b31-16-,40-39+,43-32+.
What are the key properties of 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?
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 has a molecular weight of 685.41 g/mol, XLogP of 14.39, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171788897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).