1-[3-cyclopenta-1,3-dien-1-ylpropoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene

C29H30O3 — CID 12067687

IUPAC1-[3-cyclopenta-1,3-dien-1-ylpropoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
SMILESCOc1ccc(C(OCCCC2=CC=CC2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H30O3/c1-30-27-18-14-25(15-19-27)29(24-12-4-3-5-13-24,26-16-20-28(31-2)21-17-26)32-22-8-11-23-9-6-7-10-23/h3-7,9,12-21H,8,10-11,22H2,1-2H3
InChIKeyUBCAWUCWLKMMJH-UHFFFAOYSA-N
MW426.56 g/mol
LogP6.68
Rot. Bonds10

About 1-[3-cyclopenta-1,3-dien-1-ylpropoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene

1-[3-cyclopenta-1,3-dien-1-ylpropoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene (PubChem CID 12067687) has the molecular formula C29H30O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-[3-cyclopenta-1,3-dien-1-ylpropoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[3-cyclopenta-1,3-dien-1-ylpropoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
PubChem CID12067687
Molecular FormulaC29H30O3
Molecular Weight426.56 g/mol
Exact Mass426.22
IUPAC Name1-[3-cyclopenta-1,3-dien-1-ylpropoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
SMILESCOc1ccc(C(OCCCC2=CC=CC2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H30O3/c1-30-27-18-14-25(15-19-27)29(24-12-4-3-5-13-24,26-16-20-28(31-2)21-17-26)32-22-8-11-23-9-6-7-10-23/h3-7,9,12-21H,8,10-11,22H2,1-2H3
InChIKeyUBCAWUCWLKMMJH-UHFFFAOYSA-N
XLogP6.68
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 101094688
1-methoxy-4-[(4-methoxyphenyl)-phenyl-[3-[3-(4-phenylmethoxybutoxy)propoxy]propoxy]methyl]benzene
CID 175834590
12-[bis(4-methoxyphenyl)-phenylmethoxy]dodecanamide
CID 141366713
1-methoxy-4-(10-trityloxydecoxymethyl)benzene
CID 11284058
2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]isoindole-1,3-dione;ethane
CID 144822259
3-[[3-(dimethylamino)phenyl]-(4-methoxyphenyl)-(3-phenylpropoxy)methyl]-N,N-dimethylaniline
CID 53469286
6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy]-2,3-dihydroinden-1-one
CID 170721842
2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethanol
CID 57357526
(2S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 58798149
2-[2-[2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 54065876
4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 22022612
[(E)-10-[bis(4-methoxyphenyl)-phenylmethoxy]dec-4-enoxy]-tert-butyl-diphenylsilane
CID 59381468

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclopenta-1,3-dien-1-ylpropoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene?
The IUPAC name of 1-[3-cyclopenta-1,3-dien-1-ylpropoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene (CID 12067687) is 1-[3-cyclopenta-1,3-dien-1-ylpropoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene.
What is the SMILES notation for 1-[3-cyclopenta-1,3-dien-1-ylpropoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene?
The canonical SMILES for 1-[3-cyclopenta-1,3-dien-1-ylpropoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene is COc1ccc(C(OCCCC2=CC=CC2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[3-cyclopenta-1,3-dien-1-ylpropoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene?
The InChIKey is UBCAWUCWLKMMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O3/c1-30-27-18-14-25(15-19-27)29(24-12-4-3-5-13-24,26-16-20-28(31-2)21-17-26)32-22-8-11-23-9-6-7-10-23/h3-7,9,12-21H,8,10-11,22H2,1-2H3.
What are the key properties of 1-[3-cyclopenta-1,3-dien-1-ylpropoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene?
1-[3-cyclopenta-1,3-dien-1-ylpropoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene has a molecular weight of 426.56 g/mol, XLogP of 6.68, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclopenta-1,3-dien-1-ylpropoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene is sourced from PubChem (CID 12067687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).