4-ethyl-1,1-difluorocyclohexane;[4-[(Z)-1-[[(2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methylpenta-2,4-dienylidene]amino]-3-methylbut-1-enyl]phenyl]methanol

C33H47F2NO2 — CID 144710113

IUPAC4-ethyl-1,1-difluorocyclohexane;[4-[(Z)-1-[[(2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methylpenta-2,4-dienylidene]amino]-3-methylbut-1-enyl]phenyl]methanol
SMILESC=C(C)/C=C(\C=N\C(=C/C(C)C)c1ccc(CO)cc1)C(/C(=C)C)=C(\C)OC.CCC1CCC(F)(F)CC1
InChIInChI=1S/C25H33NO2.C8H14F2/c1-17(2)13-23(25(19(5)6)20(7)28-8)15-26-24(14-18(3)4)22-11-9-21(16-27)10-12-22;1-2-7-3-5-8(9,10)6-4-7/h9-15,18,27H,1,5,16H2,2-4,6-8H3;7H,2-6H2,1H3/b23-13+,24-14-,25-20+,26-15+;
InChIKeyOQHFRVIOERCDCY-OPTVUZFCSA-N
MW527.74 g/mol
LogP9.47
Rot. Bonds10

About 4-ethyl-1,1-difluorocyclohexane;[4-[(Z)-1-[[(2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methylpenta-2,4-dienylidene]amino]-3-methylbut-1-enyl]phenyl]methanol

4-ethyl-1,1-difluorocyclohexane;[4-[(Z)-1-[[(2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methylpenta-2,4-dienylidene]amino]-3-methylbut-1-enyl]phenyl]methanol (PubChem CID 144710113) has the molecular formula C33H47F2NO2 and a molecular weight of 527.74 g/mol. Its IUPAC name is 4-ethyl-1,1-difluorocyclohexane;[4-[(Z)-1-[[(2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methylpenta-2,4-dienylidene]amino]-3-methylbut-1-enyl]phenyl]methanol.

Molecular Properties

Compound Name4-ethyl-1,1-difluorocyclohexane;[4-[(Z)-1-[[(2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methylpenta-2,4-dienylidene]amino]-3-methylbut-1-enyl]phenyl]methanol
PubChem CID144710113
Molecular FormulaC33H47F2NO2
Molecular Weight527.74 g/mol
Exact Mass527.36
IUPAC Name4-ethyl-1,1-difluorocyclohexane;[4-[(Z)-1-[[(2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methylpenta-2,4-dienylidene]amino]-3-methylbut-1-enyl]phenyl]methanol
SMILESC=C(C)/C=C(\C=N\C(=C/C(C)C)c1ccc(CO)cc1)C(/C(=C)C)=C(\C)OC.CCC1CCC(F)(F)CC1
InChIInChI=1S/C25H33NO2.C8H14F2/c1-17(2)13-23(25(19(5)6)20(7)28-8)15-26-24(14-18(3)4)22-11-9-21(16-27)10-12-22;1-2-7-3-5-8(9,10)6-4-7/h9-15,18,27H,1,5,16H2,2-4,6-8H3;7H,2-6H2,1H3/b23-13+,24-14-,25-20+,26-15+;
InChIKeyOQHFRVIOERCDCY-OPTVUZFCSA-N
XLogP9.47
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.74
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-ethyl-1,1-difluorocyclohexane;[4-[(Z)-1-[[(2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methylpenta-2,4-dienylidene]amino]-3-methylbut-1-enyl]phenyl]methanol with MolForge

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Related Compounds

[4-[(Z)-1-[[(2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methylpenta-2,4-dienylidene]amino]-3-methylbut-1-enyl]phenyl]methanol
CID 144710114

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1,1-difluorocyclohexane;[4-[(Z)-1-[[(2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methylpenta-2,4-dienylidene]amino]-3-methylbut-1-enyl]phenyl]methanol?
The IUPAC name of 4-ethyl-1,1-difluorocyclohexane;[4-[(Z)-1-[[(2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methylpenta-2,4-dienylidene]amino]-3-methylbut-1-enyl]phenyl]methanol (CID 144710113) is 4-ethyl-1,1-difluorocyclohexane;[4-[(Z)-1-[[(2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methylpenta-2,4-dienylidene]amino]-3-methylbut-1-enyl]phenyl]methanol.
What is the SMILES notation for 4-ethyl-1,1-difluorocyclohexane;[4-[(Z)-1-[[(2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methylpenta-2,4-dienylidene]amino]-3-methylbut-1-enyl]phenyl]methanol?
The canonical SMILES for 4-ethyl-1,1-difluorocyclohexane;[4-[(Z)-1-[[(2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methylpenta-2,4-dienylidene]amino]-3-methylbut-1-enyl]phenyl]methanol is C=C(C)/C=C(\C=N\C(=C/C(C)C)c1ccc(CO)cc1)C(/C(=C)C)=C(\C)OC.CCC1CCC(F)(F)CC1.
What is the InChIKey of 4-ethyl-1,1-difluorocyclohexane;[4-[(Z)-1-[[(2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methylpenta-2,4-dienylidene]amino]-3-methylbut-1-enyl]phenyl]methanol?
The InChIKey is OQHFRVIOERCDCY-OPTVUZFCSA-N. The full InChI is InChI=1S/C25H33NO2.C8H14F2/c1-17(2)13-23(25(19(5)6)20(7)28-8)15-26-24(14-18(3)4)22-11-9-21(16-27)10-12-22;1-2-7-3-5-8(9,10)6-4-7/h9-15,18,27H,1,5,16H2,2-4,6-8H3;7H,2-6H2,1H3/b23-13+,24-14-,25-20+,26-15+;.
What are the key properties of 4-ethyl-1,1-difluorocyclohexane;[4-[(Z)-1-[[(2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methylpenta-2,4-dienylidene]amino]-3-methylbut-1-enyl]phenyl]methanol?
4-ethyl-1,1-difluorocyclohexane;[4-[(Z)-1-[[(2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methylpenta-2,4-dienylidene]amino]-3-methylbut-1-enyl]phenyl]methanol has a molecular weight of 527.74 g/mol, XLogP of 9.47, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,1-difluorocyclohexane;[4-[(Z)-1-[[(2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methylpenta-2,4-dienylidene]amino]-3-methylbut-1-enyl]phenyl]methanol is sourced from PubChem (CID 144710113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).