1-(2,5-dimethoxyphenyl)-4-[5-ethyl-4-[(4-methylphenoxy)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one

C27H32O4 — CID 130257953

IUPAC1-(2,5-dimethoxyphenyl)-4-[5-ethyl-4-[(4-methylphenoxy)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one
SMILESCCC1C(CCC(=O)Cc2cc(OC)ccc2OC)=CC=C1COc1ccc(C)cc1
InChIInChI=1S/C27H32O4/c1-5-26-20(8-9-21(26)18-31-24-12-6-19(2)7-13-24)10-11-23(28)16-22-17-25(29-3)14-15-27(22)30-4/h6-9,12-15,17,26H,5,10-11,16,18H2,1-4H3
InChIKeyMNCHPFZNGVURRX-UHFFFAOYSA-N
MW420.55 g/mol
LogP5.88
Rot. Bonds11

About 1-(2,5-dimethoxyphenyl)-4-[5-ethyl-4-[(4-methylphenoxy)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one

1-(2,5-dimethoxyphenyl)-4-[5-ethyl-4-[(4-methylphenoxy)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one (PubChem CID 130257953) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-4-[5-ethyl-4-[(4-methylphenoxy)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-4-[5-ethyl-4-[(4-methylphenoxy)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one
PubChem CID130257953
Molecular FormulaC27H32O4
Molecular Weight420.55 g/mol
Exact Mass420.23
IUPAC Name1-(2,5-dimethoxyphenyl)-4-[5-ethyl-4-[(4-methylphenoxy)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one
SMILESCCC1C(CCC(=O)Cc2cc(OC)ccc2OC)=CC=C1COc1ccc(C)cc1
InChIInChI=1S/C27H32O4/c1-5-26-20(8-9-21(26)18-31-24-12-6-19(2)7-13-24)10-11-23(28)16-22-17-25(29-3)14-15-27(22)30-4/h6-9,12-15,17,26H,5,10-11,16,18H2,1-4H3
InChIKeyMNCHPFZNGVURRX-UHFFFAOYSA-N
XLogP5.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-4-[5-ethyl-4-[(4-methylphenoxy)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-4-[5-ethyl-4-[(4-methylphenoxy)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one (CID 130257953) is 1-(2,5-dimethoxyphenyl)-4-[5-ethyl-4-[(4-methylphenoxy)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-4-[5-ethyl-4-[(4-methylphenoxy)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-4-[5-ethyl-4-[(4-methylphenoxy)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one is CCC1C(CCC(=O)Cc2cc(OC)ccc2OC)=CC=C1COc1ccc(C)cc1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-4-[5-ethyl-4-[(4-methylphenoxy)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one?
The InChIKey is MNCHPFZNGVURRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O4/c1-5-26-20(8-9-21(26)18-31-24-12-6-19(2)7-13-24)10-11-23(28)16-22-17-25(29-3)14-15-27(22)30-4/h6-9,12-15,17,26H,5,10-11,16,18H2,1-4H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-4-[5-ethyl-4-[(4-methylphenoxy)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one?
1-(2,5-dimethoxyphenyl)-4-[5-ethyl-4-[(4-methylphenoxy)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one has a molecular weight of 420.55 g/mol, XLogP of 5.88, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-4-[5-ethyl-4-[(4-methylphenoxy)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one is sourced from PubChem (CID 130257953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).