2-[6-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid

C33H41NO3 — CID 15942264

IUPAC2-[6-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid
SMILESCCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(-c3ccc(CC(=O)O)cn3)c(C)c2)cc1C)CC
InChIInChI=1S/C33H41NO3/c1-7-32(37,8-2)18-17-26-12-13-27(19-23(26)5)33(9-3,10-4)28-14-15-29(24(6)20-28)30-16-11-25(22-34-30)21-31(35)36/h11-20,22,37H,7-10,21H2,1-6H3,(H,35,36)/b18-17+
InChIKeyYIOKSKHMISRYIK-ISLYRVAYSA-N
MW499.70 g/mol
LogP7.66
Rot. Bonds11

About 2-[6-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid

2-[6-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid (PubChem CID 15942264) has the molecular formula C33H41NO3 and a molecular weight of 499.70 g/mol. Its IUPAC name is 2-[6-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid
PubChem CID15942264
Molecular FormulaC33H41NO3
Molecular Weight499.70 g/mol
Exact Mass499.31
IUPAC Name2-[6-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid
SMILESCCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(-c3ccc(CC(=O)O)cn3)c(C)c2)cc1C)CC
InChIInChI=1S/C33H41NO3/c1-7-32(37,8-2)18-17-26-12-13-27(19-23(26)5)33(9-3,10-4)28-14-15-29(24(6)20-28)30-16-11-25(22-34-30)21-31(35)36/h11-20,22,37H,7-10,21H2,1-6H3,(H,35,36)/b18-17+
InChIKeyYIOKSKHMISRYIK-ISLYRVAYSA-N
XLogP7.66
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[6-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid (CID 15942264) is 2-[6-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid is CCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(-c3ccc(CC(=O)O)cn3)c(C)c2)cc1C)CC.
What is the InChIKey of 2-[6-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid?
The InChIKey is YIOKSKHMISRYIK-ISLYRVAYSA-N. The full InChI is InChI=1S/C33H41NO3/c1-7-32(37,8-2)18-17-26-12-13-27(19-23(26)5)33(9-3,10-4)28-14-15-29(24(6)20-28)30-16-11-25(22-34-30)21-31(35)36/h11-20,22,37H,7-10,21H2,1-6H3,(H,35,36)/b18-17+.
What are the key properties of 2-[6-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid?
2-[6-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid has a molecular weight of 499.70 g/mol, XLogP of 7.66, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 15942264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).