1-(1,1-difluoroethyl)-1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]cyclopropane;1-[2-methyl-4-[6-[(4-propylphenyl)methyl]-3-pyridinyl]phenyl]propan-2-one;1-propoxypropane

C42H57F2NO3 — CID 145240610

IUPAC1-(1,1-difluoroethyl)-1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]cyclopropane;1-[2-methyl-4-[6-[(4-propylphenyl)methyl]-3-pyridinyl]phenyl]propan-2-one;1-propoxypropane
SMILESC=C(C)/C=C(\OC)C1(C(C)(F)F)CC1.CCCOCCC.CCCc1ccc(Cc2ccc(-c3ccc(CC(C)=O)c(C)c3)cn2)cc1
InChIInChI=1S/C25H27NO.C11H16F2O.C6H14O/c1-4-5-20-6-8-21(9-7-20)16-25-13-12-24(17-26-25)23-11-10-22(15-19(3)27)18(2)14-23;1-8(2)7-9(14-4)11(5-6-11)10(3,12)13;1-3-5-7-6-4-2/h6-14,17H,4-5,15-16H2,1-3H3;7H,1,5-6H2,2-4H3;3-6H2,1-2H3/b;9-7-;
InChIKeyOESKQUOBQNLFOP-ASRJFLFRSA-N
MW661.92 g/mol
LogP11.08
Rot. Bonds15

About 1-(1,1-difluoroethyl)-1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]cyclopropane;1-[2-methyl-4-[6-[(4-propylphenyl)methyl]-3-pyridinyl]phenyl]propan-2-one;1-propoxypropane

1-(1,1-difluoroethyl)-1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]cyclopropane;1-[2-methyl-4-[6-[(4-propylphenyl)methyl]-3-pyridinyl]phenyl]propan-2-one;1-propoxypropane (PubChem CID 145240610) has the molecular formula C42H57F2NO3 and a molecular weight of 661.92 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]cyclopropane;1-[2-methyl-4-[6-[(4-propylphenyl)methyl]-3-pyridinyl]phenyl]propan-2-one;1-propoxypropane.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]cyclopropane;1-[2-methyl-4-[6-[(4-propylphenyl)methyl]-3-pyridinyl]phenyl]propan-2-one;1-propoxypropane
PubChem CID145240610
Molecular FormulaC42H57F2NO3
Molecular Weight661.92 g/mol
Exact Mass661.43
IUPAC Name1-(1,1-difluoroethyl)-1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]cyclopropane;1-[2-methyl-4-[6-[(4-propylphenyl)methyl]-3-pyridinyl]phenyl]propan-2-one;1-propoxypropane
SMILESC=C(C)/C=C(\OC)C1(C(C)(F)F)CC1.CCCOCCC.CCCc1ccc(Cc2ccc(-c3ccc(CC(C)=O)c(C)c3)cn2)cc1
InChIInChI=1S/C25H27NO.C11H16F2O.C6H14O/c1-4-5-20-6-8-21(9-7-20)16-25-13-12-24(17-26-25)23-11-10-22(15-19(3)27)18(2)14-23;1-8(2)7-9(14-4)11(5-6-11)10(3,12)13;1-3-5-7-6-4-2/h6-14,17H,4-5,15-16H2,1-3H3;7H,1,5-6H2,2-4H3;3-6H2,1-2H3/b;9-7-;
InChIKeyOESKQUOBQNLFOP-ASRJFLFRSA-N
XLogP11.08
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.92
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1,1-difluoroethyl)-1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]cyclopropane;1-[2-methyl-4-[6-[(4-propylphenyl)methyl]-3-pyridinyl]phenyl]propan-2-one;1-propoxypropane?
The IUPAC name of 1-(1,1-difluoroethyl)-1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]cyclopropane;1-[2-methyl-4-[6-[(4-propylphenyl)methyl]-3-pyridinyl]phenyl]propan-2-one;1-propoxypropane (CID 145240610) is 1-(1,1-difluoroethyl)-1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]cyclopropane;1-[2-methyl-4-[6-[(4-propylphenyl)methyl]-3-pyridinyl]phenyl]propan-2-one;1-propoxypropane.
What is the SMILES notation for 1-(1,1-difluoroethyl)-1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]cyclopropane;1-[2-methyl-4-[6-[(4-propylphenyl)methyl]-3-pyridinyl]phenyl]propan-2-one;1-propoxypropane?
The canonical SMILES for 1-(1,1-difluoroethyl)-1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]cyclopropane;1-[2-methyl-4-[6-[(4-propylphenyl)methyl]-3-pyridinyl]phenyl]propan-2-one;1-propoxypropane is C=C(C)/C=C(\OC)C1(C(C)(F)F)CC1.CCCOCCC.CCCc1ccc(Cc2ccc(-c3ccc(CC(C)=O)c(C)c3)cn2)cc1.
What is the InChIKey of 1-(1,1-difluoroethyl)-1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]cyclopropane;1-[2-methyl-4-[6-[(4-propylphenyl)methyl]-3-pyridinyl]phenyl]propan-2-one;1-propoxypropane?
The InChIKey is OESKQUOBQNLFOP-ASRJFLFRSA-N. The full InChI is InChI=1S/C25H27NO.C11H16F2O.C6H14O/c1-4-5-20-6-8-21(9-7-20)16-25-13-12-24(17-26-25)23-11-10-22(15-19(3)27)18(2)14-23;1-8(2)7-9(14-4)11(5-6-11)10(3,12)13;1-3-5-7-6-4-2/h6-14,17H,4-5,15-16H2,1-3H3;7H,1,5-6H2,2-4H3;3-6H2,1-2H3/b;9-7-;.
What are the key properties of 1-(1,1-difluoroethyl)-1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]cyclopropane;1-[2-methyl-4-[6-[(4-propylphenyl)methyl]-3-pyridinyl]phenyl]propan-2-one;1-propoxypropane?
1-(1,1-difluoroethyl)-1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]cyclopropane;1-[2-methyl-4-[6-[(4-propylphenyl)methyl]-3-pyridinyl]phenyl]propan-2-one;1-propoxypropane has a molecular weight of 661.92 g/mol, XLogP of 11.08, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethyl)-1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]cyclopropane;1-[2-methyl-4-[6-[(4-propylphenyl)methyl]-3-pyridinyl]phenyl]propan-2-one;1-propoxypropane is sourced from PubChem (CID 145240610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).