1-[(1R)-4-[(1E,3Z,5Z)-4-[4-[[(2Z,4E)-2,3-difluoro-4-prop-2-enoxyhepta-2,4,6-trienoxy]methyl]cyclohexyl]-5,6-difluorohepta-1,3,5-trienyl]-1-methylcyclohexa-2,4-dien-1-yl]ethanol

C33H42F4O3 — CID 88953605

IUPAC1-[(1R)-4-[(1E,3Z,5Z)-4-[4-[[(2Z,4E)-2,3-difluoro-4-prop-2-enoxyhepta-2,4,6-trienoxy]methyl]cyclohexyl]-5,6-difluorohepta-1,3,5-trienyl]-1-methylcyclohexa-2,4-dien-1-yl]ethanol
SMILESC=C/C=C(OCC=C)\C(F)=C(\F)COCC1CCC(C(=C/C=C/C2=CC[C@@](C)(C(C)O)C=C2)/C(F)=C(\C)F)CC1
InChIInChI=1S/C33H42F4O3/c1-6-9-30(40-20-7-2)32(37)29(35)22-39-21-26-12-14-27(15-13-26)28(31(36)23(3)34)11-8-10-25-16-18-33(5,19-17-25)24(4)38/h6-11,16-18,24,26-27,38H,1-2,12-15,19-22H2,3-5H3/b10-8+,28-11-,30-9+,31-23-,32-29-/t24?,26?,27?,33-/m0/s1
InChIKeyRSTIRFKMVYVMGY-JLPJKAAYSA-N
MW562.69 g/mol
LogP9.16
Rot. Bonds14

About 1-[(1R)-4-[(1E,3Z,5Z)-4-[4-[[(2Z,4E)-2,3-difluoro-4-prop-2-enoxyhepta-2,4,6-trienoxy]methyl]cyclohexyl]-5,6-difluorohepta-1,3,5-trienyl]-1-methylcyclohexa-2,4-dien-1-yl]ethanol

1-[(1R)-4-[(1E,3Z,5Z)-4-[4-[[(2Z,4E)-2,3-difluoro-4-prop-2-enoxyhepta-2,4,6-trienoxy]methyl]cyclohexyl]-5,6-difluorohepta-1,3,5-trienyl]-1-methylcyclohexa-2,4-dien-1-yl]ethanol (PubChem CID 88953605) has the molecular formula C33H42F4O3 and a molecular weight of 562.69 g/mol. Its IUPAC name is 1-[(1R)-4-[(1E,3Z,5Z)-4-[4-[[(2Z,4E)-2,3-difluoro-4-prop-2-enoxyhepta-2,4,6-trienoxy]methyl]cyclohexyl]-5,6-difluorohepta-1,3,5-trienyl]-1-methylcyclohexa-2,4-dien-1-yl]ethanol.

Molecular Properties

Compound Name1-[(1R)-4-[(1E,3Z,5Z)-4-[4-[[(2Z,4E)-2,3-difluoro-4-prop-2-enoxyhepta-2,4,6-trienoxy]methyl]cyclohexyl]-5,6-difluorohepta-1,3,5-trienyl]-1-methylcyclohexa-2,4-dien-1-yl]ethanol
PubChem CID88953605
Molecular FormulaC33H42F4O3
Molecular Weight562.69 g/mol
Exact Mass562.31
IUPAC Name1-[(1R)-4-[(1E,3Z,5Z)-4-[4-[[(2Z,4E)-2,3-difluoro-4-prop-2-enoxyhepta-2,4,6-trienoxy]methyl]cyclohexyl]-5,6-difluorohepta-1,3,5-trienyl]-1-methylcyclohexa-2,4-dien-1-yl]ethanol
SMILESC=C/C=C(OCC=C)\C(F)=C(\F)COCC1CCC(C(=C/C=C/C2=CC[C@@](C)(C(C)O)C=C2)/C(F)=C(\C)F)CC1
InChIInChI=1S/C33H42F4O3/c1-6-9-30(40-20-7-2)32(37)29(35)22-39-21-26-12-14-27(15-13-26)28(31(36)23(3)34)11-8-10-25-16-18-33(5,19-17-25)24(4)38/h6-11,16-18,24,26-27,38H,1-2,12-15,19-22H2,3-5H3/b10-8+,28-11-,30-9+,31-23-,32-29-/t24?,26?,27?,33-/m0/s1
InChIKeyRSTIRFKMVYVMGY-JLPJKAAYSA-N
XLogP9.16
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.69
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-4-[(1E,3Z,5Z)-4-[4-[[(2Z,4E)-2,3-difluoro-4-prop-2-enoxyhepta-2,4,6-trienoxy]methyl]cyclohexyl]-5,6-difluorohepta-1,3,5-trienyl]-1-methylcyclohexa-2,4-dien-1-yl]ethanol?
The IUPAC name of 1-[(1R)-4-[(1E,3Z,5Z)-4-[4-[[(2Z,4E)-2,3-difluoro-4-prop-2-enoxyhepta-2,4,6-trienoxy]methyl]cyclohexyl]-5,6-difluorohepta-1,3,5-trienyl]-1-methylcyclohexa-2,4-dien-1-yl]ethanol (CID 88953605) is 1-[(1R)-4-[(1E,3Z,5Z)-4-[4-[[(2Z,4E)-2,3-difluoro-4-prop-2-enoxyhepta-2,4,6-trienoxy]methyl]cyclohexyl]-5,6-difluorohepta-1,3,5-trienyl]-1-methylcyclohexa-2,4-dien-1-yl]ethanol.
What is the SMILES notation for 1-[(1R)-4-[(1E,3Z,5Z)-4-[4-[[(2Z,4E)-2,3-difluoro-4-prop-2-enoxyhepta-2,4,6-trienoxy]methyl]cyclohexyl]-5,6-difluorohepta-1,3,5-trienyl]-1-methylcyclohexa-2,4-dien-1-yl]ethanol?
The canonical SMILES for 1-[(1R)-4-[(1E,3Z,5Z)-4-[4-[[(2Z,4E)-2,3-difluoro-4-prop-2-enoxyhepta-2,4,6-trienoxy]methyl]cyclohexyl]-5,6-difluorohepta-1,3,5-trienyl]-1-methylcyclohexa-2,4-dien-1-yl]ethanol is C=C/C=C(OCC=C)\C(F)=C(\F)COCC1CCC(C(=C/C=C/C2=CC[C@@](C)(C(C)O)C=C2)/C(F)=C(\C)F)CC1.
What is the InChIKey of 1-[(1R)-4-[(1E,3Z,5Z)-4-[4-[[(2Z,4E)-2,3-difluoro-4-prop-2-enoxyhepta-2,4,6-trienoxy]methyl]cyclohexyl]-5,6-difluorohepta-1,3,5-trienyl]-1-methylcyclohexa-2,4-dien-1-yl]ethanol?
The InChIKey is RSTIRFKMVYVMGY-JLPJKAAYSA-N. The full InChI is InChI=1S/C33H42F4O3/c1-6-9-30(40-20-7-2)32(37)29(35)22-39-21-26-12-14-27(15-13-26)28(31(36)23(3)34)11-8-10-25-16-18-33(5,19-17-25)24(4)38/h6-11,16-18,24,26-27,38H,1-2,12-15,19-22H2,3-5H3/b10-8+,28-11-,30-9+,31-23-,32-29-/t24?,26?,27?,33-/m0/s1.
What are the key properties of 1-[(1R)-4-[(1E,3Z,5Z)-4-[4-[[(2Z,4E)-2,3-difluoro-4-prop-2-enoxyhepta-2,4,6-trienoxy]methyl]cyclohexyl]-5,6-difluorohepta-1,3,5-trienyl]-1-methylcyclohexa-2,4-dien-1-yl]ethanol?
1-[(1R)-4-[(1E,3Z,5Z)-4-[4-[[(2Z,4E)-2,3-difluoro-4-prop-2-enoxyhepta-2,4,6-trienoxy]methyl]cyclohexyl]-5,6-difluorohepta-1,3,5-trienyl]-1-methylcyclohexa-2,4-dien-1-yl]ethanol has a molecular weight of 562.69 g/mol, XLogP of 9.16, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-4-[(1E,3Z,5Z)-4-[4-[[(2Z,4E)-2,3-difluoro-4-prop-2-enoxyhepta-2,4,6-trienoxy]methyl]cyclohexyl]-5,6-difluorohepta-1,3,5-trienyl]-1-methylcyclohexa-2,4-dien-1-yl]ethanol is sourced from PubChem (CID 88953605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).