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

C35H42ClFO — CID 174332767

IUPAC1-[(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
SMILESC/C=C(C)\C(=C(\C)C(C)C)c1c(Cl)ccc(/C(CCCOc2cccc3cc(F)ccc23)=C(/C)CC)c1C
InChIInChI=1S/C35H42ClFO/c1-9-23(5)29(14-12-20-38-33-15-11-13-27-21-28(37)16-17-31(27)33)30-18-19-32(36)35(26(30)8)34(24(6)10-2)25(7)22(3)4/h10-11,13,15-19,21-22H,9,12,14,20H2,1-8H3/b24-10-,29-23-,34-25+
InChIKeyYPMSIIGFNGMZSQ-RTAKDFLQSA-N
MW533.17 g/mol
LogP11.38
Rot. Bonds10

About 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

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 (PubChem CID 174332767) has the molecular formula C35H42ClFO and a molecular weight of 533.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID174332767
Molecular FormulaC35H42ClFO
Molecular Weight533.17 g/mol
Exact Mass532.29
IUPAC Name1-[(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
SMILESC/C=C(C)\C(=C(\C)C(C)C)c1c(Cl)ccc(/C(CCCOc2cccc3cc(F)ccc23)=C(/C)CC)c1C
InChIInChI=1S/C35H42ClFO/c1-9-23(5)29(14-12-20-38-33-15-11-13-27-21-28(37)16-17-31(27)33)30-18-19-32(36)35(26(30)8)34(24(6)10-2)25(7)22(3)4/h10-11,13,15-19,21-22H,9,12,14,20H2,1-8H3/b24-10-,29-23-,34-25+
InChIKeyYPMSIIGFNGMZSQ-RTAKDFLQSA-N
XLogP11.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.17
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C(C)\C(=C(\C)C(C)C)c1c(Cl)ccc(/C(CCCOc2cccc3cc(F)ccc23)=C(/C)CC)c1C.
What is the InChIKey of 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?
The InChIKey is YPMSIIGFNGMZSQ-RTAKDFLQSA-N. The full InChI is InChI=1S/C35H42ClFO/c1-9-23(5)29(14-12-20-38-33-15-11-13-27-21-28(37)16-17-31(27)33)30-18-19-32(36)35(26(30)8)34(24(6)10-2)25(7)22(3)4/h10-11,13,15-19,21-22H,9,12,14,20H2,1-8H3/b24-10-,29-23-,34-25+.
What are the key properties of 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?
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 has a molecular weight of 533.17 g/mol, XLogP of 11.38, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174332767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).